---
OA_place: repository
_id: '18294'
abstract:
- lang: eng
text: Using a two-dimensional version of the delta method, we establish an asymptotic
formula for the number of rational points of bounded height on non-singular complete
intersections of cubic and quadric hypersurfaces of dimension at least 23 over
Fq(t), provided cha(Fq)>3. Under the same hypotheses, we also verify weak approximation.
article_number: '2306.02718'
article_processing_charge: No
arxiv: 1
author:
- first_name: Jakob
full_name: Glas, Jakob
id: d6423cba-dc74-11ea-a0a7-ee61689ff5fb
last_name: Glas
citation:
ama: Glas J. Complete intersections of cubic and quadric hypersurfaces over Fq(t).
arXiv. doi:10.48550/arXiv.2306.02718
apa: Glas, J. (n.d.). Complete intersections of cubic and quadric hypersurfaces
over Fq(t). arXiv. https://doi.org/10.48550/arXiv.2306.02718
chicago: Glas, Jakob. “Complete Intersections of Cubic and Quadric Hypersurfaces
over Fq(T).” ArXiv, n.d. https://doi.org/10.48550/arXiv.2306.02718.
ieee: J. Glas, “Complete intersections of cubic and quadric hypersurfaces over Fq(t),”
arXiv. .
ista: Glas J. Complete intersections of cubic and quadric hypersurfaces over Fq(t).
arXiv, 2306.02718.
mla: Glas, Jakob. “Complete Intersections of Cubic and Quadric Hypersurfaces over
Fq(T).” ArXiv, 2306.02718, doi:10.48550/arXiv.2306.02718.
short: J. Glas, ArXiv (n.d.).
corr_author: '1'
das_tickbox: '0'
date_created: 2024-10-10T13:08:05Z
date_published: 2023-06-05T00:00:00Z
date_updated: 2026-07-29T10:41:28Z
day: '05'
department:
- _id: TiBr
doi: 10.48550/arXiv.2306.02718
external_id:
arxiv:
- '2306.02718'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.48550/arXiv.2306.02718
month: '06'
oa: 1
oa_version: Preprint
publication: arXiv
publication_status: draft
related_material:
record:
- id: '18132'
relation: dissertation_contains
status: public
researchdata_availability: no
status: public
supplementarymaterial: no
title: Complete intersections of cubic and quadric hypersurfaces over Fq(t)
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: preprint
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
year: '2023'
...
---
_id: '13097'
abstract:
- lang: eng
text: 'Vertebrate movement is orchestrated by spinal inter- and motor neurons that,
together with sensory and cognitive input, produce dynamic motor behaviors. These
behaviors vary from the simple undulatory swimming of fish and larval aquatic
species to the highly coordinated running, reaching and grasping of mice, humans
and other mammals. This variation raises the fundamental question of how spinal
circuits have changed in register with motor behavior. In simple, undulatory fish,
exemplified by the lamprey, two broad classes of interneurons shape motor neuron
output: ipsilateral-projecting excitatory neurons, and commissural-projecting
inhibitory neurons. An additional class of ipsilateral inhibitory neurons is required
to generate escape swim behavior in larval zebrafish and tadpoles. In limbed vertebrates,
a more complex spinal neuron composition is observed. In this review, we provide
evidence that movement elaboration correlates with an increase and specialization
of these three basic interneuron types into molecularly, anatomically, and functionally
distinct subpopulations. We summarize recent work linking neuron types to movement-pattern
generation across fish, amphibians, reptiles, birds and mammals.'
acknowledgement: 'This work was supported by the ERC Starting grant, ERC-2021-STG
#101041551.'
article_number: '1146449'
article_processing_charge: Yes
article_type: original
author:
- first_name: Alexia C
full_name: Wilson, Alexia C
id: 5230e794-15b2-11ec-abd3-e2d5335ebd1d
last_name: Wilson
orcid: 0000-0001-6191-1367
- first_name: Lora Beatrice Jaeger
full_name: Sweeney, Lora Beatrice Jaeger
id: 56BE8254-C4F0-11E9-8E45-0B23E6697425
last_name: Sweeney
orcid: 0000-0001-9242-5601
citation:
ama: 'Wilson AC, Sweeney LB. Spinal cords: Symphonies of interneurons across species.
Frontiers in Neural Circuits. 2023;17. doi:10.3389/fncir.2023.1146449'
apa: 'Wilson, A. C., & Sweeney, L. B. (2023). Spinal cords: Symphonies of interneurons
across species. Frontiers in Neural Circuits. Frontiers. https://doi.org/10.3389/fncir.2023.1146449'
chicago: 'Wilson, Alexia C, and Lora B. Sweeney. “Spinal Cords: Symphonies of Interneurons
across Species.” Frontiers in Neural Circuits. Frontiers, 2023. https://doi.org/10.3389/fncir.2023.1146449.'
ieee: 'A. C. Wilson and L. B. Sweeney, “Spinal cords: Symphonies of interneurons
across species,” Frontiers in Neural Circuits, vol. 17. Frontiers, 2023.'
ista: 'Wilson AC, Sweeney LB. 2023. Spinal cords: Symphonies of interneurons across
species. Frontiers in Neural Circuits. 17, 1146449.'
mla: 'Wilson, Alexia C., and Lora B. Sweeney. “Spinal Cords: Symphonies of Interneurons
across Species.” Frontiers in Neural Circuits, vol. 17, 1146449, Frontiers,
2023, doi:10.3389/fncir.2023.1146449.'
short: A.C. Wilson, L.B. Sweeney, Frontiers in Neural Circuits 17 (2023).
corr_author: '1'
date_created: 2023-05-28T22:01:04Z
date_published: 2023-04-26T00:00:00Z
date_updated: 2026-07-29T12:55:11Z
day: '26'
ddc:
- '570'
department:
- _id: LoSw
doi: 10.3389/fncir.2023.1146449
external_id:
isi:
- '000984606200001'
pmid:
- '37180760'
file:
- access_level: open_access
checksum: 7efd06de284a28e91e97127611a9c3fd
content_type: application/pdf
creator: dernst
date_created: 2024-01-03T13:33:21Z
date_updated: 2024-01-03T13:33:21Z
file_id: '14729'
file_name: 2023_FrontiersNeuralCircuits_Wilson.pdf
file_size: 6667157
relation: main_file
success: 1
file_date_updated: 2024-01-03T13:33:21Z
has_accepted_license: '1'
intvolume: ' 17'
isi: 1
language:
- iso: eng
month: '04'
oa: 1
oa_version: Published Version
pmid: 1
project:
- _id: ebb66355-77a9-11ec-83b8-b8ac210a4dae
grant_number: '101041551'
name: Development and Evolution of Tetrapod Motor Circuits
publication: Frontiers in Neural Circuits
publication_identifier:
issn:
- 1662-5110
publication_status: published
publisher: Frontiers
quality_controlled: '1'
related_material:
record:
- id: '20735'
relation: dissertation_contains
status: public
scopus_import: '1'
status: public
title: 'Spinal cords: Symphonies of interneurons across species'
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 17
year: '2023'
...
---
_id: '13120'
abstract:
- lang: eng
text: 'We formalized general (i.e., type-0) grammars using the Lean 3 proof assistant.
We defined basic notions of rewrite rules and of words derived by a grammar, and
used grammars to show closure of the class of type-0 languages under four operations:
union, reversal, concatenation, and the Kleene star. The literature mostly focuses
on Turing machine arguments, which are possibly more difficult to formalize. For
the Kleene star, we could not follow the literature and came up with our own grammar-based
construction.'
acknowledgement: "Jasmin Blanchette: This research has received funding from the Netherlands
Organization\r\nfor Scientific Research (NWO) under the Vidi program (project No.
016.Vidi.189.037, Lean Forward).\r\n__\r\nWe thank Vladimir Kolmogorov for making
this collaboration possible. We\r\nthank Václav Končický for discussing ideas about
the Kleene star construction. We thank Patrick Johnson, Floris van Doorn, and Damiano
Testa for their small yet very valuable contributions to our code. We thank Eric
Wieser for simplifying one of our proofs. We thank Mark Summerfield for suggesting
textual improvements. We thank the anonymous reviewers for very helpful comments.
Finally, we thank the Lean community for helping us with various technical issues
and answering many questions. "
alternative_title:
- LIPIcs
article_number: '15'
article_processing_charge: No
arxiv: 1
author:
- first_name: Martin
full_name: Dvorak, Martin
id: 40ED02A8-C8B4-11E9-A9C0-453BE6697425
last_name: Dvorak
orcid: 0000-0001-5293-214X
- first_name: Jasmin
full_name: Blanchette, Jasmin
last_name: Blanchette
citation:
ama: 'Dvorak M, Blanchette J. Closure properties of general grammars - formally
verified. In: 14th International Conference on Interactive Theorem Proving.
Vol 268. Schloss Dagstuhl - Leibniz-Zentrum für Informatik; 2023. doi:10.4230/LIPIcs.ITP.2023.15'
apa: 'Dvorak, M., & Blanchette, J. (2023). Closure properties of general grammars
- formally verified. In 14th International Conference on Interactive Theorem
Proving (Vol. 268). Bialystok, Poland: Schloss Dagstuhl - Leibniz-Zentrum
für Informatik. https://doi.org/10.4230/LIPIcs.ITP.2023.15'
chicago: Dvorak, Martin, and Jasmin Blanchette. “Closure Properties of General Grammars
- Formally Verified.” In 14th International Conference on Interactive Theorem
Proving, Vol. 268. Schloss Dagstuhl - Leibniz-Zentrum für Informatik, 2023.
https://doi.org/10.4230/LIPIcs.ITP.2023.15.
ieee: M. Dvorak and J. Blanchette, “Closure properties of general grammars - formally
verified,” in 14th International Conference on Interactive Theorem Proving,
Bialystok, Poland, 2023, vol. 268.
ista: 'Dvorak M, Blanchette J. 2023. Closure properties of general grammars - formally
verified. 14th International Conference on Interactive Theorem Proving. ITP: Interactive
Theorem Proving, LIPIcs, vol. 268, 15.'
mla: Dvorak, Martin, and Jasmin Blanchette. “Closure Properties of General Grammars
- Formally Verified.” 14th International Conference on Interactive Theorem
Proving, vol. 268, 15, Schloss Dagstuhl - Leibniz-Zentrum für Informatik,
2023, doi:10.4230/LIPIcs.ITP.2023.15.
short: M. Dvorak, J. Blanchette, in:, 14th International Conference on Interactive
Theorem Proving, Schloss Dagstuhl - Leibniz-Zentrum für Informatik, 2023.
conference:
end_date: 2023-08-04
location: Bialystok, Poland
name: 'ITP: Interactive Theorem Proving'
start_date: 2023-07-31
corr_author: '1'
date_created: 2023-06-05T07:29:05Z
date_published: 2023-07-27T00:00:00Z
date_updated: 2026-07-29T12:56:51Z
day: '27'
ddc:
- '000'
department:
- _id: GradSch
- _id: VlKo
doi: 10.4230/LIPIcs.ITP.2023.15
external_id:
arxiv:
- '2302.06420'
isi:
- '001515590500015'
file:
- access_level: open_access
checksum: 773a0197f05b67feaa6cb1e17ec3642d
content_type: application/pdf
creator: dernst
date_created: 2023-08-07T11:55:43Z
date_updated: 2023-08-07T11:55:43Z
file_id: '13982'
file_name: 2023_LIPIcS_Dvorak.pdf
file_size: 715976
relation: main_file
success: 1
file_date_updated: 2023-08-07T11:55:43Z
has_accepted_license: '1'
intvolume: ' 268'
isi: 1
language:
- iso: eng
month: '07'
oa: 1
oa_version: Published Version
publication: 14th International Conference on Interactive Theorem Proving
publication_identifier:
eissn:
- 1868-8969
isbn:
- '9783959772846'
publication_status: published
publisher: Schloss Dagstuhl - Leibniz-Zentrum für Informatik
quality_controlled: '1'
related_material:
link:
- relation: software
url: https://github.com/madvorak/grammars/tree/publish
record:
- id: '21393'
relation: dissertation_contains
status: public
scopus_import: '1'
status: public
title: Closure properties of general grammars - formally verified
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: conference
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 268
year: '2023'
...
---
_id: '13049'
abstract:
- lang: eng
text: "We propose a computational design approach for covering a surface with individually
addressable RGB LEDs, effectively forming a low-resolution surface screen. To
achieve a low-cost and scalable approach, we propose creating designs from flat
PCB panels bent in-place along the surface of a 3D printed core. Working with
standard rigid PCBs enables the use of\r\nestablished PCB manufacturing services,
allowing the fabrication of designs with several hundred LEDs. \r\nOur approach
optimizes the PCB geometry for folding, and then jointly optimizes the LED packing,
circuit and routing, solving a challenging layout problem under strict manufacturing
requirements. Unlike paper, PCBs cannot bend beyond a certain point without breaking.
Therefore, we introduce parametric cut patterns acting as hinges, designed to
allow bending while remaining compact. To tackle the joint optimization of placement,
circuit and routing, we propose a specialized algorithm that splits the global
problem into one sub-problem per triangle, which is then individually solved.\r\nOur
technique generates PCB blueprints in a completely automated way. After being
fabricated by a PCB manufacturing service, the boards are bent and glued by the
user onto the 3D printed support. We demonstrate our technique on a range of physical
models and virtual examples, creating intricate surface light patterns from hundreds
of LEDs."
acknowledged_ssus:
- _id: M-Shop
acknowledgement: We thank the reviewers for the valuable feedback. We also thank the
Miba Machine Shop at ISTA, PCBWay, and PragoBoard for helping us with fabrication
and assembly. This project was supported by the European Research Council (ERC)
under the European Union’s Horizon 2020 research and innovation program (Grant Agreement
No. 715767 – MATERIALIZABLE).
article_number: '142'
article_processing_charge: No
article_type: original
author:
- first_name: Marco
full_name: Freire, Marco
last_name: Freire
- first_name: Manas
full_name: Bhargava, Manas
id: FF8FA64C-AA6A-11E9-99AD-50D4E5697425
last_name: Bhargava
orcid: 0009-0007-6138-6890
- first_name: Camille
full_name: Schreck, Camille
id: 2B14B676-F248-11E8-B48F-1D18A9856A87
last_name: Schreck
- first_name: Pierre-Alexandre
full_name: Hugron, Pierre-Alexandre
last_name: Hugron
- first_name: Bernd
full_name: Bickel, Bernd
id: 49876194-F248-11E8-B48F-1D18A9856A87
last_name: Bickel
orcid: 0000-0001-6511-9385
- first_name: Sylvain
full_name: Lefebvre, Sylvain
last_name: Lefebvre
citation:
ama: 'Freire M, Bhargava M, Schreck C, Hugron P-A, Bickel B, Lefebvre S. PCBend:
Light up your 3D shapes with foldable circuit boards. Transactions on Graphics.
2023;42(4). doi:10.1145/3592411'
apa: 'Freire, M., Bhargava, M., Schreck, C., Hugron, P.-A., Bickel, B., & Lefebvre,
S. (2023). PCBend: Light up your 3D shapes with foldable circuit boards. Transactions
on Graphics. Los Angeles, CA, United States: Association for Computing Machinery.
https://doi.org/10.1145/3592411'
chicago: 'Freire, Marco, Manas Bhargava, Camille Schreck, Pierre-Alexandre Hugron,
Bernd Bickel, and Sylvain Lefebvre. “PCBend: Light up Your 3D Shapes with Foldable
Circuit Boards.” Transactions on Graphics. Association for Computing Machinery,
2023. https://doi.org/10.1145/3592411.'
ieee: 'M. Freire, M. Bhargava, C. Schreck, P.-A. Hugron, B. Bickel, and S. Lefebvre,
“PCBend: Light up your 3D shapes with foldable circuit boards,” Transactions
on Graphics, vol. 42, no. 4. Association for Computing Machinery, 2023.'
ista: 'Freire M, Bhargava M, Schreck C, Hugron P-A, Bickel B, Lefebvre S. 2023.
PCBend: Light up your 3D shapes with foldable circuit boards. Transactions on
Graphics. 42(4), 142.'
mla: 'Freire, Marco, et al. “PCBend: Light up Your 3D Shapes with Foldable Circuit
Boards.” Transactions on Graphics, vol. 42, no. 4, 142, Association for
Computing Machinery, 2023, doi:10.1145/3592411.'
short: M. Freire, M. Bhargava, C. Schreck, P.-A. Hugron, B. Bickel, S. Lefebvre,
Transactions on Graphics 42 (2023).
conference:
end_date: 2023-08-10
location: Los Angeles, CA, United States
name: 'SIGGRAPH: Computer Graphics and Interactive Techniques Conference'
start_date: 2023-08-06
corr_author: '1'
date_created: 2023-05-22T08:37:04Z
date_published: 2023-07-26T00:00:00Z
date_updated: 2026-07-29T13:03:30Z
day: '26'
ddc:
- '006'
department:
- _id: GradSch
- _id: BeBi
doi: 10.1145/3592411
ec_funded: 1
external_id:
isi:
- '001044671300108'
file:
- access_level: open_access
checksum: a0b0ba3b36f43a94388e8824613d812a
content_type: application/pdf
creator: dernst
date_created: 2023-06-19T11:02:23Z
date_updated: 2023-06-19T11:02:23Z
file_id: '13156'
file_name: 2023_ACMToG_Freire.pdf
file_size: 78940724
relation: main_file
success: 1
- access_level: open_access
checksum: b9206bbb67af82df49b7e7cdbde3410c
content_type: application/pdf
creator: dernst
date_created: 2023-06-20T12:20:51Z
date_updated: 2023-06-20T12:20:51Z
file_id: '13157'
file_name: 2023_ACMToG_SuppMaterial_Freire.pdf
file_size: 34345905
relation: main_file
success: 1
file_date_updated: 2023-06-20T12:20:51Z
has_accepted_license: '1'
intvolume: ' 42'
isi: 1
issue: '4'
keyword:
- PCB design and layout
- Mesh geometry models
language:
- iso: eng
month: '07'
oa: 1
oa_version: Submitted Version
project:
- _id: 24F9549A-B435-11E9-9278-68D0E5697425
call_identifier: H2020
grant_number: '715767'
name: 'MATERIALIZABLE: Intelligent fabrication-oriented Computational Design and
Modeling'
publication: Transactions on Graphics
publication_identifier:
eissn:
- 1557-7368
issn:
- 0730-0301
publication_status: published
publisher: Association for Computing Machinery
quality_controlled: '1'
related_material:
record:
- id: '20276'
relation: dissertation_contains
status: public
scopus_import: '1'
status: public
title: 'PCBend: Light up your 3D shapes with foldable circuit boards'
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9
volume: 42
year: '2023'
...
---
_id: '13317'
abstract:
- lang: eng
text: We prove the Eigenstate Thermalisation Hypothesis (ETH) for local observables
in a typical translation invariant system of quantum spins with L-body interactions,
where L is the number of spins. This mathematically verifies the observation first
made by Santos and Rigol (Phys Rev E 82(3):031130, 2010, https://doi.org/10.1103/PhysRevE.82.031130)
that the ETH may hold for systems with additional translational symmetries for
a naturally restricted class of observables. We also present numerical support
for the same phenomenon for Hamiltonians with local interaction.
acknowledgement: "LE, JH, and VR were supported by ERC Advanced Grant “RMTBeyond”
No. 101020331. SS was supported by KAKENHI Grant Number JP22J14935 from the Japan
Society for the Promotion of Science (JSPS) and Forefront Physics and Mathematics
Program to Drive Transformation (FoPM), a World-leading Innovative Graduate Study
(WINGS) Program, the University of Tokyo.\r\nOpen access funding provided by The
University of Tokyo."
article_number: '128'
article_processing_charge: Yes (in subscription journal)
article_type: original
arxiv: 1
author:
- first_name: Shoki
full_name: Sugimoto, Shoki
last_name: Sugimoto
- first_name: Sven Joscha
full_name: Henheik, Sven Joscha
id: 31d731d7-d235-11ea-ad11-b50331c8d7fb
last_name: Henheik
orcid: 0000-0003-1106-327X
- first_name: Volodymyr
full_name: Riabov, Volodymyr
id: 1949f904-edfb-11eb-afb5-e2dfddabb93b
last_name: Riabov
- first_name: László
full_name: Erdös, László
id: 4DBD5372-F248-11E8-B48F-1D18A9856A87
last_name: Erdös
orcid: 0000-0001-5366-9603
citation:
ama: Sugimoto S, Henheik SJ, Riabov V, Erdös L. Eigenstate thermalisation hypothesis
for translation invariant spin systems. Journal of Statistical Physics.
2023;190(7). doi:10.1007/s10955-023-03132-4
apa: Sugimoto, S., Henheik, S. J., Riabov, V., & Erdös, L. (2023). Eigenstate
thermalisation hypothesis for translation invariant spin systems. Journal of
Statistical Physics. Springer Nature. https://doi.org/10.1007/s10955-023-03132-4
chicago: Sugimoto, Shoki, Sven Joscha Henheik, Volodymyr Riabov, and László Erdös.
“Eigenstate Thermalisation Hypothesis for Translation Invariant Spin Systems.”
Journal of Statistical Physics. Springer Nature, 2023. https://doi.org/10.1007/s10955-023-03132-4.
ieee: S. Sugimoto, S. J. Henheik, V. Riabov, and L. Erdös, “Eigenstate thermalisation
hypothesis for translation invariant spin systems,” Journal of Statistical
Physics, vol. 190, no. 7. Springer Nature, 2023.
ista: Sugimoto S, Henheik SJ, Riabov V, Erdös L. 2023. Eigenstate thermalisation
hypothesis for translation invariant spin systems. Journal of Statistical Physics.
190(7), 128.
mla: Sugimoto, Shoki, et al. “Eigenstate Thermalisation Hypothesis for Translation
Invariant Spin Systems.” Journal of Statistical Physics, vol. 190, no.
7, 128, Springer Nature, 2023, doi:10.1007/s10955-023-03132-4.
short: S. Sugimoto, S.J. Henheik, V. Riabov, L. Erdös, Journal of Statistical Physics
190 (2023).
date_created: 2023-07-30T22:01:02Z
date_published: 2023-07-21T00:00:00Z
date_updated: 2026-07-29T13:18:16Z
day: '21'
ddc:
- '510'
- '530'
department:
- _id: LaEr
doi: 10.1007/s10955-023-03132-4
ec_funded: 1
external_id:
arxiv:
- '2304.04213'
isi:
- '001035677200002'
file:
- access_level: open_access
checksum: c2ef6b2aecfee1ad6d03fab620507c2c
content_type: application/pdf
creator: dernst
date_created: 2023-07-31T07:49:31Z
date_updated: 2023-07-31T07:49:31Z
file_id: '13325'
file_name: 2023_JourStatPhysics_Sugimoto.pdf
file_size: 612755
relation: main_file
success: 1
file_date_updated: 2023-07-31T07:49:31Z
has_accepted_license: '1'
intvolume: ' 190'
isi: 1
issue: '7'
language:
- iso: eng
month: '07'
oa: 1
oa_version: Published Version
project:
- _id: 62796744-2b32-11ec-9570-940b20777f1d
call_identifier: H2020
grant_number: '101020331'
name: Random matrices beyond Wigner-Dyson-Mehta
publication: Journal of Statistical Physics
publication_identifier:
eissn:
- 1572-9613
issn:
- 0022-4715
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
related_material:
record:
- id: '20575'
relation: dissertation_contains
status: public
- id: '19540'
relation: dissertation_contains
status: public
scopus_import: '1'
status: public
title: Eigenstate thermalisation hypothesis for translation invariant spin systems
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 190
year: '2023'
...
---
_id: '14343'
abstract:
- lang: eng
text: The total energy of an eigenstate in a composite quantum system tends to be
distributed equally among its constituents. We identify the quantum fluctuation
around this equipartition principle in the simplest disordered quantum system
consisting of linear combinations of Wigner matrices. As our main ingredient,
we prove the Eigenstate Thermalisation Hypothesis and Gaussian fluctuation for
general quadratic forms of the bulk eigenvectors of Wigner matrices with an arbitrary
deformation.
acknowledgement: "G.C. and L.E. gratefully acknowledge many discussions with Dominik
Schröder at the preliminary stage of this project, especially his essential contribution
to identify the correct generalisation of traceless observables to the deformed
Wigner ensembles.\r\nL.E. and J.H. acknowledges support by ERC Advanced Grant ‘RMTBeyond’
No. 101020331."
article_number: e74
article_processing_charge: Yes
article_type: original
arxiv: 1
author:
- first_name: Giorgio
full_name: Cipolloni, Giorgio
id: 42198EFA-F248-11E8-B48F-1D18A9856A87
last_name: Cipolloni
orcid: 0000-0002-4901-7992
- first_name: László
full_name: Erdös, László
id: 4DBD5372-F248-11E8-B48F-1D18A9856A87
last_name: Erdös
orcid: 0000-0001-5366-9603
- first_name: Sven Joscha
full_name: Henheik, Sven Joscha
id: 31d731d7-d235-11ea-ad11-b50331c8d7fb
last_name: Henheik
orcid: 0000-0003-1106-327X
- first_name: Oleksii
full_name: Kolupaiev, Oleksii
id: 149b70d4-896a-11ed-bdf8-8c63fd44ca61
last_name: Kolupaiev
orcid: 0000-0003-1491-4623
citation:
ama: Cipolloni G, Erdös L, Henheik SJ, Kolupaiev O. Gaussian fluctuations in the
equipartition principle for Wigner matrices. Forum of Mathematics, Sigma.
2023;11. doi:10.1017/fms.2023.70
apa: Cipolloni, G., Erdös, L., Henheik, S. J., & Kolupaiev, O. (2023). Gaussian
fluctuations in the equipartition principle for Wigner matrices. Forum of Mathematics,
Sigma. Cambridge University Press. https://doi.org/10.1017/fms.2023.70
chicago: Cipolloni, Giorgio, László Erdös, Sven Joscha Henheik, and Oleksii Kolupaiev.
“Gaussian Fluctuations in the Equipartition Principle for Wigner Matrices.” Forum
of Mathematics, Sigma. Cambridge University Press, 2023. https://doi.org/10.1017/fms.2023.70.
ieee: G. Cipolloni, L. Erdös, S. J. Henheik, and O. Kolupaiev, “Gaussian fluctuations
in the equipartition principle for Wigner matrices,” Forum of Mathematics,
Sigma, vol. 11. Cambridge University Press, 2023.
ista: Cipolloni G, Erdös L, Henheik SJ, Kolupaiev O. 2023. Gaussian fluctuations
in the equipartition principle for Wigner matrices. Forum of Mathematics, Sigma.
11, e74.
mla: Cipolloni, Giorgio, et al. “Gaussian Fluctuations in the Equipartition Principle
for Wigner Matrices.” Forum of Mathematics, Sigma, vol. 11, e74, Cambridge
University Press, 2023, doi:10.1017/fms.2023.70.
short: G. Cipolloni, L. Erdös, S.J. Henheik, O. Kolupaiev, Forum of Mathematics,
Sigma 11 (2023).
corr_author: '1'
date_created: 2023-09-17T22:01:09Z
date_published: 2023-08-23T00:00:00Z
date_updated: 2026-07-29T13:18:16Z
day: '23'
ddc:
- '510'
department:
- _id: LaEr
- _id: GradSch
doi: 10.1017/fms.2023.70
ec_funded: 1
external_id:
arxiv:
- '2301.05181'
isi:
- '001051980200001'
file:
- access_level: open_access
checksum: eb747420e6a88a7796fa934151957676
content_type: application/pdf
creator: dernst
date_created: 2023-09-20T11:09:35Z
date_updated: 2023-09-20T11:09:35Z
file_id: '14352'
file_name: 2023_ForumMathematics_Cipolloni.pdf
file_size: 852652
relation: main_file
success: 1
file_date_updated: 2023-09-20T11:09:35Z
has_accepted_license: '1'
intvolume: ' 11'
isi: 1
language:
- iso: eng
month: '08'
oa: 1
oa_version: Published Version
project:
- _id: 62796744-2b32-11ec-9570-940b20777f1d
call_identifier: H2020
grant_number: '101020331'
name: Random matrices beyond Wigner-Dyson-Mehta
publication: Forum of Mathematics, Sigma
publication_identifier:
eissn:
- 2050-5094
publication_status: published
publisher: Cambridge University Press
quality_controlled: '1'
related_material:
record:
- id: '19540'
relation: dissertation_contains
status: public
scopus_import: '1'
status: public
title: Gaussian fluctuations in the equipartition principle for Wigner matrices
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 11
year: '2023'
...
---
_id: '14421'
abstract:
- lang: eng
text: Only recently has it been possible to construct a self-adjoint Hamiltonian
that involves the creation of Dirac particles at a point source in 3d space. Its
definition makes use of an interior-boundary condition. Here, we develop for this
Hamiltonian a corresponding theory of the Bohmian configuration. That is, we (non-rigorously)
construct a Markov jump process $(Q_t)_{t\in\mathbb{R}}$ in the configuration
space of a variable number of particles that is $|\psi_t|^2$-distributed at every
time t and follows Bohmian trajectories between the jumps. The jumps correspond
to particle creation or annihilation events and occur either to or from a configuration
with a particle located at the source. The process is the natural analog of Bell's
jump process, and a central piece in its construction is the determination of
the rate of particle creation. The construction requires an analysis of the asymptotic
behavior of the Bohmian trajectories near the source. We find that the particle
reaches the source with radial speed 0, but orbits around the source infinitely
many times in finite time before absorption (or after emission).
acknowledgement: J H gratefully acknowledges partial financial support by the ERC
Advanced Grant 'RMTBeyond' No. 101020331.
article_number: '445201'
article_processing_charge: Yes (via OA deal)
article_type: original
arxiv: 1
author:
- first_name: Sven Joscha
full_name: Henheik, Sven Joscha
id: 31d731d7-d235-11ea-ad11-b50331c8d7fb
last_name: Henheik
orcid: 0000-0003-1106-327X
- first_name: Roderich
full_name: Tumulka, Roderich
last_name: Tumulka
citation:
ama: 'Henheik SJ, Tumulka R. Creation rate of Dirac particles at a point source.
Journal of Physics A: Mathematical and Theoretical. 2023;56(44). doi:10.1088/1751-8121/acfe62'
apa: 'Henheik, S. J., & Tumulka, R. (2023). Creation rate of Dirac particles
at a point source. Journal of Physics A: Mathematical and Theoretical.
IOP Publishing. https://doi.org/10.1088/1751-8121/acfe62'
chicago: 'Henheik, Sven Joscha, and Roderich Tumulka. “Creation Rate of Dirac Particles
at a Point Source.” Journal of Physics A: Mathematical and Theoretical.
IOP Publishing, 2023. https://doi.org/10.1088/1751-8121/acfe62.'
ieee: 'S. J. Henheik and R. Tumulka, “Creation rate of Dirac particles at a point
source,” Journal of Physics A: Mathematical and Theoretical, vol. 56, no.
44. IOP Publishing, 2023.'
ista: 'Henheik SJ, Tumulka R. 2023. Creation rate of Dirac particles at a point
source. Journal of Physics A: Mathematical and Theoretical. 56(44), 445201.'
mla: 'Henheik, Sven Joscha, and Roderich Tumulka. “Creation Rate of Dirac Particles
at a Point Source.” Journal of Physics A: Mathematical and Theoretical,
vol. 56, no. 44, 445201, IOP Publishing, 2023, doi:10.1088/1751-8121/acfe62.'
short: 'S.J. Henheik, R. Tumulka, Journal of Physics A: Mathematical and Theoretical
56 (2023).'
corr_author: '1'
date_created: 2023-10-12T12:42:53Z
date_published: 2023-10-11T00:00:00Z
date_updated: 2026-07-29T13:18:16Z
day: '11'
ddc:
- '510'
department:
- _id: GradSch
- _id: LaEr
doi: 10.1088/1751-8121/acfe62
ec_funded: 1
external_id:
arxiv:
- '2211.16606'
isi:
- '001080908000001'
file:
- access_level: open_access
checksum: 5b68de147dd4c608b71a6e0e844d2ce9
content_type: application/pdf
creator: dernst
date_created: 2023-10-16T07:07:24Z
date_updated: 2023-10-16T07:07:24Z
file_id: '14429'
file_name: 2023_JourPhysics_Henheik.pdf
file_size: 721399
relation: main_file
success: 1
file_date_updated: 2023-10-16T07:07:24Z
has_accepted_license: '1'
intvolume: ' 56'
isi: 1
issue: '44'
language:
- iso: eng
month: '10'
oa: 1
oa_version: Published Version
project:
- _id: 62796744-2b32-11ec-9570-940b20777f1d
call_identifier: H2020
grant_number: '101020331'
name: Random matrices beyond Wigner-Dyson-Mehta
publication: 'Journal of Physics A: Mathematical and Theoretical'
publication_identifier:
eissn:
- 1751-8121
issn:
- 1751-8113
publication_status: published
publisher: IOP Publishing
quality_controlled: '1'
related_material:
record:
- id: '19540'
relation: dissertation_contains
status: public
scopus_import: '1'
status: public
title: Creation rate of Dirac particles at a point source
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 56
year: '2023'
...
---
_id: '17378'
abstract:
- lang: eng
text: Generative Pre-trained Transformer models, known as GPT or OPT, set themselves
apart through breakthrough performance across complex language modelling tasks,
but also by their extremely high computational and storage costs. Specifically,
due to their massive size, even inference for large, highly-accurate GPT models
may require multiple performant GPUs, which limits the usability of such models.
While there is emerging work on relieving this pressure via model compression,
the applicability and performance of existing compression techniques is limited
by the scale and complexity of GPT models. In this paper, we address this challenge,
and propose OPTQ, a new one-shot weight quantization method based on approximate
second-order information, that is both highly-accurate and highly-efficient. Specifically,
OPTQ can quantize GPT models with 175 billion parameters in approximately four
GPU hours, reducing the bitwidth down to 3 or 4 bits per weight, with negligible
accuracy degradation relative to the uncompressed baseline. Our method more than
doubles the compression gains relative to previously-proposed one-shot quantization
methods, preserving accuracy, allowing us for the first time to execute an 175
billion-parameter model inside a single GPU for generative inference. Moreover,
we also show that our method can still provide reasonable accuracy in the extreme
quantization regime, in which weights are quantized to 2-bit or even ternary quantization
levels. We show experimentally that these improvements can be leveraged for end-to-end
inference speedups over FP16, of around 3.25x when using high-end GPUs (NVIDIA
A100) and 4.5x when using more cost-effective ones (NVIDIA A6000). The implementation
is available at https://github.com/IST-DASLab/gptq.
acknowledged_ssus:
- _id: ScienComp
acknowledgement: Elias Frantar and Dan Alistarh gratefully acknowledge funding from
the European Research Council (ERC) under the European Union’s Horizon 2020 programme
(grant agreement No. 805223 ScaleML), as well as experimental support from Eldar
Kurtic, and from the IST Austria IT department, in particular Stefano Elefante,
Andrei Hornoiu, and Alois Schloegl. The work of Saleh Ashkboos and Torsten Hoefler
was supported by the PASC DaCeMI project, received EuroHPC-JU funding under grant
MAELSTROM, No. 955513. We thank the Swiss National Supercomputing Center (CSCS)
for supporting us with compute infrastructure.
article_processing_charge: No
author:
- first_name: Elias
full_name: Frantar, Elias
id: 09a8f98d-ec99-11ea-ae11-c063a7b7fe5f
last_name: Frantar
- first_name: Saleh
full_name: Ashkboos, Saleh
last_name: Ashkboos
- first_name: Torsten
full_name: Hoefler, Torsten
last_name: Hoefler
- first_name: Dan-Adrian
full_name: Alistarh, Dan-Adrian
id: 4A899BFC-F248-11E8-B48F-1D18A9856A87
last_name: Alistarh
orcid: 0000-0003-3650-940X
citation:
ama: 'Frantar E, Ashkboos S, Hoefler T, Alistarh D-A. OPTQ: Accurate post-training
quantization for generative pre-trained transformers. In: 11th International
Conference on Learning Representations . International Conference on Learning
Representations; 2023.'
apa: 'Frantar, E., Ashkboos, S., Hoefler, T., & Alistarh, D.-A. (2023). OPTQ:
Accurate post-training quantization for generative pre-trained transformers. In
11th International Conference on Learning Representations . Kigali, Rwanda:
International Conference on Learning Representations.'
chicago: 'Frantar, Elias, Saleh Ashkboos, Torsten Hoefler, and Dan-Adrian Alistarh.
“OPTQ: Accurate Post-Training Quantization for Generative Pre-Trained Transformers.”
In 11th International Conference on Learning Representations . International
Conference on Learning Representations, 2023.'
ieee: 'E. Frantar, S. Ashkboos, T. Hoefler, and D.-A. Alistarh, “OPTQ: Accurate
post-training quantization for generative pre-trained transformers,” in 11th
International Conference on Learning Representations , Kigali, Rwanda, 2023.'
ista: 'Frantar E, Ashkboos S, Hoefler T, Alistarh D-A. 2023. OPTQ: Accurate post-training
quantization for generative pre-trained transformers. 11th International Conference
on Learning Representations . ICLR: International Conference on Learning Representations.'
mla: 'Frantar, Elias, et al. “OPTQ: Accurate Post-Training Quantization for Generative
Pre-Trained Transformers.” 11th International Conference on Learning Representations
, International Conference on Learning Representations, 2023.'
short: E. Frantar, S. Ashkboos, T. Hoefler, D.-A. Alistarh, in:, 11th International
Conference on Learning Representations , International Conference on Learning
Representations, 2023.
conference:
end_date: 2023-05-05
location: Kigali, Rwanda
name: 'ICLR: International Conference on Learning Representations'
start_date: 2023-05-01
corr_author: '1'
date_created: 2024-08-04T22:01:22Z
date_published: 2023-05-01T00:00:00Z
date_updated: 2026-07-29T13:48:39Z
day: '01'
ddc:
- '000'
department:
- _id: DaAl
ec_funded: 1
file:
- access_level: open_access
checksum: aacbf11dbd8b02a3e0bfd942a33e0593
content_type: application/pdf
creator: dernst
date_created: 2024-08-05T07:52:44Z
date_updated: 2024-08-05T07:52:44Z
file_id: '17385'
file_name: 2023_ICLR_Frantar.pdf
file_size: 437492
relation: main_file
success: 1
file_date_updated: 2024-08-05T07:52:44Z
has_accepted_license: '1'
language:
- iso: eng
month: '05'
oa: 1
oa_version: Published Version
project:
- _id: 268A44D6-B435-11E9-9278-68D0E5697425
call_identifier: H2020
grant_number: '805223'
name: Elastic Coordination for Scalable Machine Learning
publication: '11th International Conference on Learning Representations '
publication_status: published
publisher: International Conference on Learning Representations
quality_controlled: '1'
related_material:
link:
- relation: software
url: https://github.com/IST-DASLab/gptq
record:
- id: '17485'
relation: dissertation_contains
status: public
scopus_import: '1'
status: public
title: 'OPTQ: Accurate post-training quantization for generative pre-trained transformers'
type: conference
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
year: '2023'
...
---
_id: '14458'
abstract:
- lang: eng
text: 'We show for the first time that large-scale generative pretrained transformer
(GPT) family models can be pruned to at least 50% sparsity in one-shot, without
any retraining, at minimal loss of accuracy. This is achieved via a new pruning
method called SparseGPT, specifically designed to work efficiently and accurately
on massive GPT-family models. We can execute SparseGPT on the largest available
open-source models, OPT-175B and BLOOM-176B, in under 4.5 hours, and can reach
60% unstructured sparsity with negligible increase in perplexity: remarkably,
more than 100 billion weights from these models can be ignored at inference time.
SparseGPT generalizes to semi-structured (2:4 and 4:8) patterns, and is compatible
with weight quantization approaches. The code is available at: https://github.com/IST-DASLab/sparsegpt.'
acknowledged_ssus:
- _id: ScienComp
acknowledgement: The authors gratefully acknowledge funding from the European Research
Council (ERC) under the European Union’s Horizon 2020 programme (grant agreement
No. 805223 ScaleML), as well as experimental support from Eldar Kurtic, and from
the IST Austria IT department, in particular Stefano Elefante, Andrei Hornoiu, and
Alois Schloegl.
alternative_title:
- PMLR
article_processing_charge: No
arxiv: 1
author:
- first_name: Elias
full_name: Frantar, Elias
id: 09a8f98d-ec99-11ea-ae11-c063a7b7fe5f
last_name: Frantar
- first_name: Dan-Adrian
full_name: Alistarh, Dan-Adrian
id: 4A899BFC-F248-11E8-B48F-1D18A9856A87
last_name: Alistarh
orcid: 0000-0003-3650-940X
citation:
ama: 'Frantar E, Alistarh D-A. SparseGPT: Massive language models can be accurately
pruned in one-shot. In: Proceedings of the 40th International Conference on
Machine Learning. Vol 202. ML Research Press; 2023:10323-10337.'
apa: 'Frantar, E., & Alistarh, D.-A. (2023). SparseGPT: Massive language models
can be accurately pruned in one-shot. In Proceedings of the 40th International
Conference on Machine Learning (Vol. 202, pp. 10323–10337). Honolulu, Hawaii,
HI, United States: ML Research Press.'
chicago: 'Frantar, Elias, and Dan-Adrian Alistarh. “SparseGPT: Massive Language
Models Can Be Accurately Pruned in One-Shot.” In Proceedings of the 40th International
Conference on Machine Learning, 202:10323–37. ML Research Press, 2023.'
ieee: 'E. Frantar and D.-A. Alistarh, “SparseGPT: Massive language models can be
accurately pruned in one-shot,” in Proceedings of the 40th International Conference
on Machine Learning, Honolulu, Hawaii, HI, United States, 2023, vol. 202,
pp. 10323–10337.'
ista: 'Frantar E, Alistarh D-A. 2023. SparseGPT: Massive language models can be
accurately pruned in one-shot. Proceedings of the 40th International Conference
on Machine Learning. ICML: International Conference on Machine Learning, PMLR,
vol. 202, 10323–10337.'
mla: 'Frantar, Elias, and Dan-Adrian Alistarh. “SparseGPT: Massive Language Models
Can Be Accurately Pruned in One-Shot.” Proceedings of the 40th International
Conference on Machine Learning, vol. 202, ML Research Press, 2023, pp. 10323–37.'
short: E. Frantar, D.-A. Alistarh, in:, Proceedings of the 40th International Conference
on Machine Learning, ML Research Press, 2023, pp. 10323–10337.
conference:
end_date: 2023-07-29
location: Honolulu, Hawaii, HI, United States
name: 'ICML: International Conference on Machine Learning'
start_date: 2023-07-23
corr_author: '1'
date_created: 2023-10-29T23:01:16Z
date_published: 2023-07-30T00:00:00Z
date_updated: 2026-07-29T13:48:39Z
day: '30'
department:
- _id: DaAl
ec_funded: 1
external_id:
arxiv:
- '2301.00774'
intvolume: ' 202'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.48550/arXiv.2301.00774
month: '07'
oa: 1
oa_version: Preprint
page: 10323-10337
project:
- _id: 268A44D6-B435-11E9-9278-68D0E5697425
call_identifier: H2020
grant_number: '805223'
name: Elastic Coordination for Scalable Machine Learning
publication: Proceedings of the 40th International Conference on Machine Learning
publication_identifier:
eissn:
- 2640-3498
publication_status: published
publisher: ML Research Press
quality_controlled: '1'
related_material:
record:
- id: '17485'
relation: dissertation_contains
status: public
scopus_import: '1'
status: public
title: 'SparseGPT: Massive language models can be accurately pruned in one-shot'
type: conference
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 202
year: '2023'
...
---
_id: '12702'
abstract:
- lang: eng
text: Hydrocarbon mixtures are extremely abundant in the Universe, and diamond formation
from them can play a crucial role in shaping the interior structure and evolution
of planets. With first-principles accuracy, we first estimate the melting line
of diamond, and then reveal the nature of chemical bonding in hydrocarbons at
extreme conditions. We finally establish the pressure-temperature phase boundary
where it is thermodynamically possible for diamond to form from hydrocarbon mixtures
with different atomic fractions of carbon. Notably, here we show a depletion zone
at pressures above 200 GPa and temperatures below 3000 K-3500 K where diamond
formation is thermodynamically favorable regardless of the carbon atomic fraction,
due to a phase separation mechanism. The cooler condition of the interior of Neptune
compared to Uranus means that the former is much more likely to contain the depletion
zone. Our findings can help explain the dichotomy of the two ice giants manifested
by the low luminosity of Uranus, and lead to a better understanding of (exo-)planetary
formation and evolution.
acknowledgement: BC thanks Daan Frenkel for stimulating discussions. We thank Aleks
Reinhardt, Daan Frenkel, Marius Millot, Federica Coppari, Rhys Bunting, and Chris
J. Pickard for critically reading the manuscript and providing useful suggestions.
BC acknowledges resources provided by the Cambridge Tier-2 system operated by the
University of Cambridge Research Computing Service funded by EPSRC Tier-2 capital
grant EP/P020259/1. SH acknowledges support from LDRD 19-ERD-031 and computing support
from the Lawrence Livermore National Laboratory (LLNL) Institutional Computing Grand
Challenge program. Lawrence Livermore National Laboratory is operated by Lawrence
Livermore National Security, LLC, for the U.S. Department of Energy, National Nuclear
Security Administration under Contract DE-AC52-07NA27344. MB acknowledges support
by the European Horizon 2020 program within the Marie Skłodowska-Curie actions (xICE
grant number 894725), funding from the NOMIS foundation and computational resources
at the North-German Supercomputing Alliance (HLRN) facilities.
article_number: '1104'
article_processing_charge: No
article_type: original
author:
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
- first_name: Sebastien
full_name: Hamel, Sebastien
last_name: Hamel
- first_name: Mandy
full_name: Bethkenhagen, Mandy
id: 201939f4-803f-11ed-ab7e-d8da4bd1517f
last_name: Bethkenhagen
orcid: 0000-0002-1838-2129
citation:
ama: Cheng B, Hamel S, Bethkenhagen M. Thermodynamics of diamond formation from
hydrocarbon mixtures in planets. Nature Communications. 2023;14. doi:10.1038/s41467-023-36841-1
apa: Cheng, B., Hamel, S., & Bethkenhagen, M. (2023). Thermodynamics of diamond
formation from hydrocarbon mixtures in planets. Nature Communications.
Springer Nature. https://doi.org/10.1038/s41467-023-36841-1
chicago: Cheng, Bingqing, Sebastien Hamel, and Mandy Bethkenhagen. “Thermodynamics
of Diamond Formation from Hydrocarbon Mixtures in Planets.” Nature Communications.
Springer Nature, 2023. https://doi.org/10.1038/s41467-023-36841-1.
ieee: B. Cheng, S. Hamel, and M. Bethkenhagen, “Thermodynamics of diamond formation
from hydrocarbon mixtures in planets,” Nature Communications, vol. 14.
Springer Nature, 2023.
ista: Cheng B, Hamel S, Bethkenhagen M. 2023. Thermodynamics of diamond formation
from hydrocarbon mixtures in planets. Nature Communications. 14, 1104.
mla: Cheng, Bingqing, et al. “Thermodynamics of Diamond Formation from Hydrocarbon
Mixtures in Planets.” Nature Communications, vol. 14, 1104, Springer Nature,
2023, doi:10.1038/s41467-023-36841-1.
short: B. Cheng, S. Hamel, M. Bethkenhagen, Nature Communications 14 (2023).
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: "All original data generated for the study, including the
MLP, the training set, simulation input files, intermediate data, PYTHON notebook,
are in the SI repository https://github.com/BingqingCheng/highp-ch\r\nhttps://doi.org/10.5281/ZENODO.7578498"
date_created: 2023-03-05T23:01:04Z
date_published: 2023-02-27T00:00:00Z
date_updated: 2026-08-07T10:50:07Z
day: '27'
ddc:
- '540'
department:
- _id: BiCh
doi: 10.1038/s41467-023-36841-1
external_id:
isi:
- '000939678300002'
pmid:
- '36843123'
file:
- access_level: open_access
checksum: 5ff61ad21511950c15abb73b18613883
content_type: application/pdf
creator: cchlebak
date_created: 2023-03-07T10:58:00Z
date_updated: 2023-03-07T10:58:00Z
file_id: '12713'
file_name: 2023_NatComm_Cheng.pdf
file_size: 1946443
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success: 1
file_date_updated: 2023-03-07T10:58:00Z
has_accepted_license: '1'
intvolume: ' 14'
isi: 1
language:
- iso: eng
month: '02'
oa: 1
oa_version: Published Version
pmid: 1
project:
- _id: 9B861AAC-BA93-11EA-9121-9846C619BF3A
name: NOMIS Fellowship Program
publication: Nature Communications
publication_identifier:
eissn:
- 2041-1723
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: no
title: Thermodynamics of diamond formation from hydrocarbon mixtures in planets
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 14
year: '2023'
...
---
_id: '12912'
abstract:
- lang: eng
text: The chemical potential of adsorbed or confined fluids provides insight into
their unique thermodynamic properties and determines adsorption isotherms. However,
it is often difficult to compute this quantity from atomistic simulations using
existing statistical mechanical methods. We introduce a computational framework
that utilizes static structure factors, thermodynamic integration, and free energy
perturbation for calculating the absolute chemical potential of fluids. For demonstration,
we apply the method to compute the adsorption isotherms of carbon dioxide in a
metal-organic framework and water in carbon nanotubes.
acknowledgement: We thank Aleks Reinhardt and Daan Frenkel for their insightful comments
and suggestions on the article. B.C. acknowledges the resources provided by the
Cambridge Tier-2 system operated by the University of Cambridge Research Computing
Service funded by EPSRC Tier-2 capital Grant No. EP/P020259/1.
article_number: '161101 '
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Rochus
full_name: Schmid, Rochus
last_name: Schmid
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: Schmid R, Cheng B. Computing chemical potentials of adsorbed or confined fluids.
The Journal of Chemical Physics. 2023;158(16). doi:10.1063/5.0146711
apa: Schmid, R., & Cheng, B. (2023). Computing chemical potentials of adsorbed
or confined fluids. The Journal of Chemical Physics. AIP Publishing. https://doi.org/10.1063/5.0146711
chicago: Schmid, Rochus, and Bingqing Cheng. “Computing Chemical Potentials of Adsorbed
or Confined Fluids.” The Journal of Chemical Physics. AIP Publishing, 2023.
https://doi.org/10.1063/5.0146711.
ieee: R. Schmid and B. Cheng, “Computing chemical potentials of adsorbed or confined
fluids,” The Journal of Chemical Physics, vol. 158, no. 16. AIP Publishing,
2023.
ista: Schmid R, Cheng B. 2023. Computing chemical potentials of adsorbed or confined
fluids. The Journal of Chemical Physics. 158(16), 161101.
mla: Schmid, Rochus, and Bingqing Cheng. “Computing Chemical Potentials of Adsorbed
or Confined Fluids.” The Journal of Chemical Physics, vol. 158, no. 16,
161101, AIP Publishing, 2023, doi:10.1063/5.0146711.
short: R. Schmid, B. Cheng, The Journal of Chemical Physics 158 (2023).
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: Additional simulation details are provided in the supplementary
material. All Python scripts and simulation input files generated for the study
are in the supplementary material repository at https://github.com/BingqingCheng/mu-adsorption.
Scripts for the S0 analysis are at https://github.com/BingqingCheng/S0.
date_created: 2023-05-07T22:01:03Z
date_published: 2023-04-24T00:00:00Z
date_updated: 2026-08-07T10:55:19Z
day: '24'
ddc:
- '540'
department:
- _id: BiCh
doi: 10.1063/5.0146711
external_id:
arxiv:
- '2302.01297'
isi:
- '001010676000010'
pmid:
- '37093149'
file:
- access_level: open_access
checksum: 4ab8c965f2fa4e17920bfa846847f137
content_type: application/pdf
creator: dernst
date_created: 2023-05-08T07:44:49Z
date_updated: 2023-05-08T07:44:49Z
file_id: '12918'
file_name: 2023_JourChemicalPhysics_Schmid.pdf
file_size: 6499468
relation: main_file
success: 1
file_date_updated: 2023-05-08T07:44:49Z
has_accepted_license: '1'
intvolume: ' 158'
isi: 1
issue: '16'
language:
- iso: eng
month: '04'
oa: 1
oa_version: Published Version
pmid: 1
publication: The Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
related_material:
link:
- relation: software
url: https://github.com/BingqingCheng/mu-adsorption
- relation: software
url: https://github.com/BingqingCheng/S0
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Computing chemical potentials of adsorbed or confined fluids
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 158
year: '2023'
...
---
_id: '12879'
abstract:
- lang: eng
text: Machine learning (ML) has been widely applied to chemical property prediction,
most prominently for the energies and forces in molecules and materials. The strong
interest in predicting energies in particular has led to a ‘local energy’-based
paradigm for modern atomistic ML models, which ensures size-extensivity and a
linear scaling of computational cost with system size. However, many electronic
properties (such as excitation energies or ionization energies) do not necessarily
scale linearly with system size and may even be spatially localized. Using size-extensive
models in these cases can lead to large errors. In this work, we explore different
strategies for learning intensive and localized properties, using HOMO energies
in organic molecules as a representative test case. In particular, we analyze
the pooling functions that atomistic neural networks use to predict molecular
properties, and suggest an orbital weighted average (OWA) approach that enables
the accurate prediction of orbital energies and locations.
acknowledgement: KC acknowledges funding from the China Scholarship Council. KC is
grateful for the TUM graduate school finance support to visit Bingqing Cheng's group
in IST for two months. We also thankfully acknowledge computational resources provided
by the MPCDF Supercomputing Centre.
article_processing_charge: No
article_type: original
author:
- first_name: Ke
full_name: Chen, Ke
id: c636c5ca-e8b8-11ed-b2d4-cc2c37613a8d
last_name: Chen
- first_name: Christian
full_name: Kunkel, Christian
last_name: Kunkel
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
- first_name: Karsten
full_name: Reuter, Karsten
last_name: Reuter
- first_name: Johannes T.
full_name: Margraf, Johannes T.
last_name: Margraf
citation:
ama: Chen K, Kunkel C, Cheng B, Reuter K, Margraf JT. Physics-inspired machine learning
of localized intensive properties. Chemical Science. 2023. doi:10.1039/d3sc00841j
apa: Chen, K., Kunkel, C., Cheng, B., Reuter, K., & Margraf, J. T. (2023). Physics-inspired
machine learning of localized intensive properties. Chemical Science. Royal
Society of Chemistry. https://doi.org/10.1039/d3sc00841j
chicago: Chen, Ke, Christian Kunkel, Bingqing Cheng, Karsten Reuter, and Johannes
T. Margraf. “Physics-Inspired Machine Learning of Localized Intensive Properties.”
Chemical Science. Royal Society of Chemistry, 2023. https://doi.org/10.1039/d3sc00841j.
ieee: K. Chen, C. Kunkel, B. Cheng, K. Reuter, and J. T. Margraf, “Physics-inspired
machine learning of localized intensive properties,” Chemical Science.
Royal Society of Chemistry, 2023.
ista: Chen K, Kunkel C, Cheng B, Reuter K, Margraf JT. 2023. Physics-inspired machine
learning of localized intensive properties. Chemical Science.
mla: Chen, Ke, et al. “Physics-Inspired Machine Learning of Localized Intensive
Properties.” Chemical Science, Royal Society of Chemistry, 2023, doi:10.1039/d3sc00841j.
short: K. Chen, C. Kunkel, B. Cheng, K. Reuter, J.T. Margraf, Chemical Science (2023).
das_tickbox: '1'
dataavailabilitystatement: Data and code for this paper are publicly available at
https://gitlab.mpcdf.mpg.de/kchen/localized-intensive-property-prediciton.git.
date_created: 2023-04-30T22:01:06Z
date_published: 2023-04-10T00:00:00Z
date_updated: 2026-08-07T10:53:37Z
day: '10'
ddc:
- '000'
- '540'
department:
- _id: BiCh
doi: 10.1039/d3sc00841j
external_id:
isi:
- '000971508100001'
file:
- access_level: open_access
checksum: 5eeec69a51e192dcd94b955d84423836
content_type: application/pdf
creator: dernst
date_created: 2023-05-02T07:17:05Z
date_updated: 2023-05-02T07:17:05Z
file_id: '12883'
file_name: 2023_ChemialScience_Chen.pdf
file_size: 1515446
relation: main_file
success: 1
file_date_updated: 2023-05-02T07:17:05Z
has_accepted_license: '1'
isi: 1
language:
- iso: eng
month: '04'
oa: 1
oa_version: Published Version
publication: Chemical Science
publication_identifier:
eissn:
- 2041-6539
issn:
- 2041-6520
publication_status: published
publisher: Royal Society of Chemistry
quality_controlled: '1'
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Physics-inspired machine learning of localized intensive properties
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/3.0/legalcode
name: Creative Commons Attribution 3.0 Unported (CC BY 3.0)
short: CC BY (3.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
year: '2023'
...
---
_id: '14425'
abstract:
- lang: eng
text: 'Water adsorption and dissociation processes on pristine low-index TiO2 interfaces
are important but poorly understood outside the well-studied anatase (101) and
rutile (110). To understand these, we construct three sets of machine learning
potentials that are simultaneously applicable to various TiO2 surfaces, based
on three density-functional-theory approximations. Here we show the water dissociation
free energies on seven pristine TiO2 surfaces, and predict that anatase (100),
anatase (110), rutile (001), and rutile (011) favor water dissociation, anatase
(101) and rutile (100) have mostly molecular adsorption, while the simulations
of rutile (110) sensitively depend on the slab thickness and molecular adsorption
is preferred with thick slabs. Moreover, using an automated algorithm, we reveal
that these surfaces follow different types of atomistic mechanisms for proton
transfer and water dissociation: one-step, two-step, or both. These mechanisms
can be rationalized based on the arrangements of water molecules on the different
surfaces. Our finding thus demonstrates that the different pristine TiO2 surfaces
react with water in distinct ways, and cannot be represented using just the low-energy
anatase (101) and rutile (110) surfaces.'
acknowledgement: F.S., J.H., and B.C. thank the Swiss National Supercomputing Centre
(CSCS) for the generous allocation of CPU hours via production project s1108 at
the Piz Daint supercomputer. B.C. acknowledges resources provided by the Cambridge
Tier-2 system operated by the University of Cambridge Research Computing Service
funded by EPSRC Tier-2 capital grant EP/P020259/1. J.C. acknowledges the Beijing
Natural Science Foundation for support under grant No. JQ22001. F.S., and J.H. thank
the Swiss Platform for Advanced Scientific Computing (PASC) via the 2021-2024 “Ab
Initio Molecular Dynamics at the Exa-Scale” project. This project has received funding
from the European Union’s Horizon 2020 research and innovation programme under the
Marie Skłodowska-Curie grant agreement No 101034413.
article_number: '6131'
article_processing_charge: Yes
article_type: original
arxiv: 1
author:
- first_name: Zezhu
full_name: Zeng, Zezhu
id: 54a2c730-803f-11ed-ab7e-95b29d2680e7
last_name: Zeng
orcid: 0000-0001-5126-4928
- first_name: Felix
full_name: Wodaczek, Felix
id: 8b4b6a9f-32b0-11ee-9fa8-bbe85e26258e
last_name: Wodaczek
orcid: 0009-0000-1457-795X
- first_name: Keyang
full_name: Liu, Keyang
last_name: Liu
- first_name: Frederick
full_name: Stein, Frederick
last_name: Stein
- first_name: Jürg
full_name: Hutter, Jürg
last_name: Hutter
- first_name: Ji
full_name: Chen, Ji
last_name: Chen
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: Zeng Z, Wodaczek F, Liu K, et al. Mechanistic insight on water dissociation
on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations.
Nature Communications. 2023;14. doi:10.1038/s41467-023-41865-8
apa: Zeng, Z., Wodaczek, F., Liu, K., Stein, F., Hutter, J., Chen, J., & Cheng,
B. (2023). Mechanistic insight on water dissociation on pristine low-index TiO2
surfaces from machine learning molecular dynamics simulations. Nature Communications.
Springer Nature. https://doi.org/10.1038/s41467-023-41865-8
chicago: Zeng, Zezhu, Felix Wodaczek, Keyang Liu, Frederick Stein, Jürg Hutter,
Ji Chen, and Bingqing Cheng. “Mechanistic Insight on Water Dissociation on Pristine
Low-Index TiO2 Surfaces from Machine Learning Molecular Dynamics Simulations.”
Nature Communications. Springer Nature, 2023. https://doi.org/10.1038/s41467-023-41865-8.
ieee: Z. Zeng et al., “Mechanistic insight on water dissociation on pristine
low-index TiO2 surfaces from machine learning molecular dynamics simulations,”
Nature Communications, vol. 14. Springer Nature, 2023.
ista: Zeng Z, Wodaczek F, Liu K, Stein F, Hutter J, Chen J, Cheng B. 2023. Mechanistic
insight on water dissociation on pristine low-index TiO2 surfaces from machine
learning molecular dynamics simulations. Nature Communications. 14, 6131.
mla: Zeng, Zezhu, et al. “Mechanistic Insight on Water Dissociation on Pristine
Low-Index TiO2 Surfaces from Machine Learning Molecular Dynamics Simulations.”
Nature Communications, vol. 14, 6131, Springer Nature, 2023, doi:10.1038/s41467-023-41865-8.
short: Z. Zeng, F. Wodaczek, K. Liu, F. Stein, J. Hutter, J. Chen, B. Cheng, Nature
Communications 14 (2023).
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: "The machine learning potentials, training sets, sample
DFT and metadynamics input files, PYTHON data analysis scripts and other necessary
source data files generated for this study are available in the SI repository (https://github.com/BingqingCheng/TiO2-water)
see ref 58.\r\n58. Zeng, Z. et al. Source data for Mechanistic insight on water
dissociation on pristine low-index TiO2 surfaces from machine learning molecular
dynamics simulations, Zenodo, https://zenodo.org/record/8301965 (2023)."
date_created: 2023-10-15T22:01:10Z
date_published: 2023-10-02T00:00:00Z
date_updated: 2026-08-07T11:00:29Z
day: '02'
ddc:
- '540'
- '000'
department:
- _id: BiCh
- _id: GradSch
doi: 10.1038/s41467-023-41865-8
ec_funded: 1
external_id:
arxiv:
- '2303.07433'
isi:
- '001084354900008'
pmid:
- '37783698'
file:
- access_level: open_access
checksum: 7d1dffd36b672ec679f08f70ce79da87
content_type: application/pdf
creator: dernst
date_created: 2023-10-16T07:34:49Z
date_updated: 2023-10-16T07:34:49Z
file_id: '14432'
file_name: 2023_NatureComm_Zeng.pdf
file_size: 3194116
relation: main_file
success: 1
file_date_updated: 2023-10-16T07:34:49Z
has_accepted_license: '1'
intvolume: ' 14'
isi: 1
language:
- iso: eng
month: '10'
oa: 1
oa_version: Published Version
pmid: 1
project:
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
call_identifier: H2020
grant_number: '101034413'
name: 'IST-BRIDGE: International postdoctoral program'
publication: Nature Communications
publication_identifier:
eissn:
- 2041-1723
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
related_material:
link:
- relation: software
url: https://github.com/BingqingCheng/TiO2-water
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces
from machine learning molecular dynamics simulations
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 14
year: '2023'
...
---
_id: '14603'
abstract:
- lang: eng
text: Computing the solubility of crystals in a solvent using atomistic simulations
is notoriously challenging due to the complexities and convergence issues associated
with free-energy methods, as well as the slow equilibration in direct-coexistence
simulations. This paper introduces a molecular-dynamics workflow that simplifies
and robustly computes the solubility of molecular or ionic crystals. This method
is considerably more straightforward than the state-of-the-art, as we have streamlined
and optimised each step of the process. Specifically, we calculate the chemical
potential of the crystal using the gas-phase molecule as a reference state, and
employ the S0 method to determine the concentration dependence of the chemical
potential of the solute. We use this workflow to predict the solubilities of sodium
chloride in water, urea polymorphs in water, and paracetamol polymorphs in both
water and ethanol. Our findings indicate that the predicted solubility is sensitive
to the chosen potential energy surface. Furthermore, we note that the harmonic
approximation often fails for both molecular crystals and gas molecules at or
above room temperature, and that the assumption of an ideal solution becomes less
valid for highly soluble substances.
acknowledgement: A.R. and B.C. acknowledge resources provided by the Cambridge Tier-2
system operated by the University of Cambridge Research Computing Service funded
by EPSRC Tier-2 capital Grant No. EP/P020259/1. P.Y.C. acknowledges support from
the Ernest Oppenheimer Fund and the Winton Programme for the Physics of Sustainability.
article_number: '184110'
article_processing_charge: Yes (in subscription journal)
article_type: original
arxiv: 1
author:
- first_name: Aleks
full_name: Reinhardt, Aleks
last_name: Reinhardt
- first_name: Pin Yu
full_name: Chew, Pin Yu
last_name: Chew
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: Reinhardt A, Chew PY, Cheng B. A streamlined molecular-dynamics workflow for
computing solubilities of molecular and ionic crystals. Journal of Chemical
Physics. 2023;159(18). doi:10.1063/5.0173341
apa: Reinhardt, A., Chew, P. Y., & Cheng, B. (2023). A streamlined molecular-dynamics
workflow for computing solubilities of molecular and ionic crystals. Journal
of Chemical Physics. AIP Publishing. https://doi.org/10.1063/5.0173341
chicago: Reinhardt, Aleks, Pin Yu Chew, and Bingqing Cheng. “A Streamlined Molecular-Dynamics
Workflow for Computing Solubilities of Molecular and Ionic Crystals.” Journal
of Chemical Physics. AIP Publishing, 2023. https://doi.org/10.1063/5.0173341.
ieee: A. Reinhardt, P. Y. Chew, and B. Cheng, “A streamlined molecular-dynamics
workflow for computing solubilities of molecular and ionic crystals,” Journal
of Chemical Physics, vol. 159, no. 18. AIP Publishing, 2023.
ista: Reinhardt A, Chew PY, Cheng B. 2023. A streamlined molecular-dynamics workflow
for computing solubilities of molecular and ionic crystals. Journal of Chemical
Physics. 159(18), 184110.
mla: Reinhardt, Aleks, et al. “A Streamlined Molecular-Dynamics Workflow for Computing
Solubilities of Molecular and Ionic Crystals.” Journal of Chemical Physics,
vol. 159, no. 18, 184110, AIP Publishing, 2023, doi:10.1063/5.0173341.
short: A. Reinhardt, P.Y. Chew, B. Cheng, Journal of Chemical Physics 159 (2023).
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: Simulation input files necessary to reproduce the study
and Python data analysis scripts are available in the SI repository at https://github.com/BingqingCheng/solubility,
and on Zenodo at http://doi.org/10.5281/zenodo.8398093.
date_created: 2023-11-26T23:00:54Z
date_published: 2023-11-14T00:00:00Z
date_updated: 2026-08-07T11:07:46Z
day: '14'
ddc:
- '530'
- '540'
department:
- _id: BiCh
doi: 10.1063/5.0173341
external_id:
arxiv:
- '2308.10886'
isi:
- '001137066700001'
pmid:
- '37962445'
file:
- access_level: open_access
checksum: f668ee0d07096eef81159d05bc27aabc
content_type: application/pdf
creator: dernst
date_created: 2023-11-28T08:39:06Z
date_updated: 2023-11-28T08:39:06Z
file_id: '14620'
file_name: 2023_JourChemicalPhysics_Reinhardt.pdf
file_size: 6276059
relation: main_file
success: 1
file_date_updated: 2023-11-28T08:39:06Z
has_accepted_license: '1'
intvolume: ' 159'
isi: 1
issue: '18'
language:
- iso: eng
month: '11'
oa: 1
oa_version: Published Version
pmid: 1
publication: Journal of Chemical Physics
publication_identifier:
eissn:
- 1089-7690
issn:
- 0021-9606
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
related_material:
record:
- id: '14619'
relation: research_data
status: public
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: no
title: A streamlined molecular-dynamics workflow for computing solubilities of molecular
and ionic crystals
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 159
year: '2023'
...
---
_id: '13231'
abstract:
- lang: eng
text: We study ab initio approaches for calculating x-ray Thomson scattering spectra
from density functional theory molecular dynamics simulations based on a modified
Chihara formula that expresses the inelastic contribution in terms of the dielectric
function. We study the electronic dynamic structure factor computed from the Mermin
dielectric function using an ab initio electron-ion collision frequency in comparison
to computations using a linear-response time-dependent density functional theory
(LR-TDDFT) framework for hydrogen and beryllium and investigate the dispersion
of free-free and bound-free contributions to the scattering signal. A separate
treatment of these contributions, where only the free-free part follows the Mermin
dispersion, shows good agreement with LR-TDDFT results for ambient-density beryllium,
but breaks down for highly compressed matter where the bound states become pressure
ionized. LR-TDDFT is used to reanalyze x-ray Thomson scattering experiments on
beryllium demonstrating strong deviations from the plasma conditions inferred
with traditional analytic models at small scattering angles.
acknowledgement: "We want to thank P. Sperling, B. Witte, M. French, G. Röpke, H.
J. Lee and A. Cangi for many helpful discussions. M. S. and R. R. acknowledge support
by the Deutsche Forschungsgemeinschaft (DFG) within the Research Unit FOR 2440.
All simulations and analyses were performed at the North-German Supercomputing Alliance
(HLRN) and the ITMZ of the University of Rostock. M. B. gratefully acknowledges
support by the European Horizon 2020 programme within the Marie Sklodowska-Curie
actions (xICE grant 894725) and the\r\nNOMIS foundation. The work of T. D. was performed
under the auspices of the U.S. Department of Energy by Lawrence Livermore National
Laboratory under Contract No. DE-AC52-07NA27344."
article_number: '065207'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Maximilian
full_name: Schörner, Maximilian
last_name: Schörner
- first_name: Mandy
full_name: Bethkenhagen, Mandy
id: 201939f4-803f-11ed-ab7e-d8da4bd1517f
last_name: Bethkenhagen
orcid: 0000-0002-1838-2129
- first_name: Tilo
full_name: Döppner, Tilo
last_name: Döppner
- first_name: Dominik
full_name: Kraus, Dominik
last_name: Kraus
- first_name: Luke B.
full_name: Fletcher, Luke B.
last_name: Fletcher
- first_name: Siegfried H.
full_name: Glenzer, Siegfried H.
last_name: Glenzer
- first_name: Ronald
full_name: Redmer, Ronald
last_name: Redmer
citation:
ama: Schörner M, Bethkenhagen M, Döppner T, et al. X-ray Thomson scattering spectra
from density functional theory molecular dynamics simulations based on a modified
Chihara formula. Physical Review E. 2023;107(6). doi:10.1103/PhysRevE.107.065207
apa: Schörner, M., Bethkenhagen, M., Döppner, T., Kraus, D., Fletcher, L. B., Glenzer,
S. H., & Redmer, R. (2023). X-ray Thomson scattering spectra from density
functional theory molecular dynamics simulations based on a modified Chihara formula.
Physical Review E. American Physical Society. https://doi.org/10.1103/PhysRevE.107.065207
chicago: Schörner, Maximilian, Mandy Bethkenhagen, Tilo Döppner, Dominik Kraus,
Luke B. Fletcher, Siegfried H. Glenzer, and Ronald Redmer. “X-Ray Thomson Scattering
Spectra from Density Functional Theory Molecular Dynamics Simulations Based on
a Modified Chihara Formula.” Physical Review E. American Physical Society,
2023. https://doi.org/10.1103/PhysRevE.107.065207.
ieee: M. Schörner et al., “X-ray Thomson scattering spectra from density
functional theory molecular dynamics simulations based on a modified Chihara formula,”
Physical Review E, vol. 107, no. 6. American Physical Society, 2023.
ista: Schörner M, Bethkenhagen M, Döppner T, Kraus D, Fletcher LB, Glenzer SH, Redmer
R. 2023. X-ray Thomson scattering spectra from density functional theory molecular
dynamics simulations based on a modified Chihara formula. Physical Review E. 107(6),
065207.
mla: Schörner, Maximilian, et al. “X-Ray Thomson Scattering Spectra from Density
Functional Theory Molecular Dynamics Simulations Based on a Modified Chihara Formula.”
Physical Review E, vol. 107, no. 6, 065207, American Physical Society,
2023, doi:10.1103/PhysRevE.107.065207.
short: M. Schörner, M. Bethkenhagen, T. Döppner, D. Kraus, L.B. Fletcher, S.H. Glenzer,
R. Redmer, Physical Review E 107 (2023).
das_tickbox: '0'
date_created: 2023-07-16T22:01:10Z
date_published: 2023-06-14T00:00:00Z
date_updated: 2026-08-07T10:59:03Z
day: '14'
department:
- _id: BiCh
doi: 10.1103/PhysRevE.107.065207
external_id:
arxiv:
- '2301.01545'
isi:
- '001020265000002'
pmid:
- '37464593'
intvolume: ' 107'
isi: 1
issue: '6'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.48550/arXiv.2301.01545
month: '06'
oa: 1
oa_version: Preprint
pmid: 1
publication: Physical Review E
publication_identifier:
eissn:
- 2470-0053
issn:
- 2470-0045
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: X-ray Thomson scattering spectra from density functional theory molecular dynamics
simulations based on a modified Chihara formula
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 107
year: '2023'
...
---
_id: '14605'
abstract:
- lang: eng
text: The phonon transport mechanisms and ultralow lattice thermal conductivities
(κL) in silver halide AgX (X=Cl,Br,I) compounds are not yet well understood. Herein,
we study the lattice dynamics and thermal property of AgX under the framework
of perturbation theory and the two-channel Wigner thermal transport model based
on accurate machine learning potentials. We find that an accurate extraction of
the third-order atomic force constants from largely displaced configurations is
significant for the calculation of the κL of AgX, and the coherence thermal transport
is also non-negligible. In AgI, however, the calculated κL still considerably
overestimates the experimental values even including four-phonon scatterings.
Molecular dynamics (MD) simulations using machine learning potential suggest an
important role of the higher-than-fourth-order lattice anharmonicity in the low-frequency
phonon linewidths of AgI at room temperature, which can be related to the simultaneous
restrictions of the three- and four-phonon phase spaces. The κL of AgI calculated
using MD phonon lifetimes including full-order lattice anharmonicity shows a better
agreement with experiments.
acknowledgement: This work is supported by the Research Grants Council of Hong Kong
(Grants No. 17318122 and No. 17306721). The authors are grateful for the research
computing facilities offered by ITS, HKU. Z.Z. acknowledges the European Union’s
Horizon 2020 research and innovation program under the Marie Skłodowska-Curie Grant
Agreement No. 101034413.
article_number: '174302'
article_processing_charge: No
article_type: original
author:
- first_name: Niuchang
full_name: Ouyang, Niuchang
last_name: Ouyang
- first_name: Zezhu
full_name: Zeng, Zezhu
id: 54a2c730-803f-11ed-ab7e-95b29d2680e7
last_name: Zeng
orcid: 0000-0001-5126-4928
- first_name: Chen
full_name: Wang, Chen
last_name: Wang
- first_name: Qi
full_name: Wang, Qi
last_name: Wang
- first_name: Yue
full_name: Chen, Yue
last_name: Chen
citation:
ama: Ouyang N, Zeng Z, Wang C, Wang Q, Chen Y. Role of high-order lattice anharmonicity
in the phonon thermal transport of silver halide AgX (X=Cl,Br, I). Physical
Review B. 2023;108(17). doi:10.1103/PhysRevB.108.174302
apa: Ouyang, N., Zeng, Z., Wang, C., Wang, Q., & Chen, Y. (2023). Role of high-order
lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br,
I). Physical Review B. American Physical Society. https://doi.org/10.1103/PhysRevB.108.174302
chicago: Ouyang, Niuchang, Zezhu Zeng, Chen Wang, Qi Wang, and Yue Chen. “Role of
High-Order Lattice Anharmonicity in the Phonon Thermal Transport of Silver Halide
AgX (X=Cl,Br, I).” Physical Review B. American Physical Society, 2023.
https://doi.org/10.1103/PhysRevB.108.174302.
ieee: N. Ouyang, Z. Zeng, C. Wang, Q. Wang, and Y. Chen, “Role of high-order lattice
anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I),”
Physical Review B, vol. 108, no. 17. American Physical Society, 2023.
ista: Ouyang N, Zeng Z, Wang C, Wang Q, Chen Y. 2023. Role of high-order lattice
anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I).
Physical Review B. 108(17), 174302.
mla: Ouyang, Niuchang, et al. “Role of High-Order Lattice Anharmonicity in the Phonon
Thermal Transport of Silver Halide AgX (X=Cl,Br, I).” Physical Review B,
vol. 108, no. 17, 174302, American Physical Society, 2023, doi:10.1103/PhysRevB.108.174302.
short: N. Ouyang, Z. Zeng, C. Wang, Q. Wang, Y. Chen, Physical Review B 108 (2023).
corr_author: '1'
das_tickbox: '0'
date_created: 2023-11-26T23:00:54Z
date_published: 2023-11-01T00:00:00Z
date_updated: 2026-08-07T11:09:12Z
day: '01'
department:
- _id: BiCh
doi: 10.1103/PhysRevB.108.174302
ec_funded: 1
external_id:
isi:
- '001101152500001'
intvolume: ' 108'
isi: 1
issue: '17'
language:
- iso: eng
month: '11'
oa_version: None
project:
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
call_identifier: H2020
grant_number: '101034413'
name: 'IST-BRIDGE: International postdoctoral program'
publication: Physical Review B
publication_identifier:
eissn:
- 2469-9969
issn:
- 2469-9950
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Role of high-order lattice anharmonicity in the phonon thermal transport of
silver halide AgX (X=Cl,Br, I)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 108
year: '2023'
...
---
_id: '14619'
abstract:
- lang: eng
text: Data underlying the publication "A streamlined molecular-dynamics workflow
for computing solubilities of molecular and ionic crystals" (DOI https://doi.org/10.1063/5.0173341).
article_processing_charge: No
author:
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: 'Cheng B. BingqingCheng/solubility: V1.0. 2023. doi:10.5281/ZENODO.8398094'
apa: 'Cheng, B. (2023). BingqingCheng/solubility: V1.0. Zenodo. https://doi.org/10.5281/ZENODO.8398094'
chicago: 'Cheng, Bingqing. “BingqingCheng/Solubility: V1.0.” Zenodo, 2023. https://doi.org/10.5281/ZENODO.8398094.'
ieee: 'B. Cheng, “BingqingCheng/solubility: V1.0.” Zenodo, 2023.'
ista: 'Cheng B. 2023. BingqingCheng/solubility: V1.0, Zenodo, 10.5281/ZENODO.8398094.'
mla: 'Cheng, Bingqing. BingqingCheng/Solubility: V1.0. Zenodo, 2023, doi:10.5281/ZENODO.8398094.'
short: B. Cheng, (2023).
corr_author: '1'
date_created: 2023-11-28T08:32:18Z
date_published: 2023-10-02T00:00:00Z
date_updated: 2026-08-07T11:07:45Z
day: '02'
ddc:
- '530'
department:
- _id: BiCh
doi: 10.5281/ZENODO.8398094
has_accepted_license: '1'
main_file_link:
- open_access: '1'
url: https://doi.org/10.5281/zenodo.8398094
month: '10'
oa: 1
oa_version: Published Version
publisher: Zenodo
related_material:
record:
- id: '14603'
relation: used_in_publication
status: public
status: public
title: 'BingqingCheng/solubility: V1.0'
type: research_data_reference
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
year: '2023'
...
---
_id: '13216'
abstract:
- lang: eng
text: Physical catalysts often have multiple sites where reactions can take place.
One prominent example is single-atom alloys, where the reactive dopant atoms can
preferentially locate in the bulk or at different sites on the surface of the
nanoparticle. However, ab initio modeling of catalysts usually only considers
one site of the catalyst, neglecting the effects of multiple sites. Here, nanoparticles
of copper doped with single-atom rhodium or palladium are modeled for the dehydrogenation
of propane. Single-atom alloy nanoparticles are simulated at 400–600 K, using
machine learning potentials trained on density functional theory calculations,
and then the occupation of different single-atom active sites is identified using
a similarity kernel. Further, the turnover frequency for all possible sites is
calculated for propane dehydrogenation to propene through microkinetic modeling
using density functional theory calculations. The total turnover frequencies of
the whole nanoparticle are then described from both the population and the individual
turnover frequency of each site. Under operating conditions, rhodium as a dopant
is found to almost exclusively occupy (111) surface sites while palladium as a
dopant occupies a greater variety of facets. Undercoordinated dopant surface sites
are found to tend to be more reactive for propane dehydrogenation compared to
the (111) surface. It is found that considering the dynamics of the single-atom
alloy nanoparticle has a profound effect on the calculated catalytic activity
of single-atom alloys by several orders of magnitude.
acknowledgement: "B.C. acknowledges resources provided by the Cambridge Tier2 system
operated by the University of Cambridge Research\r\nComputing Service funded by
EPSRC Tier-2 capital grant EP/\r\nP020259/1."
article_processing_charge: Yes (via OA deal)
article_type: original
author:
- first_name: Rhys
full_name: Bunting, Rhys
id: 91deeae8-1207-11ec-b130-c194ad5b50c6
last_name: Bunting
orcid: 0000-0001-6928-074X
- first_name: Felix
full_name: Wodaczek, Felix
id: 8b4b6a9f-32b0-11ee-9fa8-bbe85e26258e
last_name: Wodaczek
orcid: 0009-0000-1457-795X
- first_name: Tina
full_name: Torabi, Tina
last_name: Torabi
- first_name: Bingqing
full_name: Cheng, Bingqing
id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
last_name: Cheng
orcid: 0000-0002-3584-9632
citation:
ama: 'Bunting R, Wodaczek F, Torabi T, Cheng B. Reactivity of single-atom alloy
nanoparticles: Modeling the dehydrogenation of propane. Journal of the American
Chemical Society. 2023;145(27):14894-14902. doi:10.1021/jacs.3c04030'
apa: 'Bunting, R., Wodaczek, F., Torabi, T., & Cheng, B. (2023). Reactivity
of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane. Journal
of the American Chemical Society. American Chemical Society. https://doi.org/10.1021/jacs.3c04030'
chicago: 'Bunting, Rhys, Felix Wodaczek, Tina Torabi, and Bingqing Cheng. “Reactivity
of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane.”
Journal of the American Chemical Society. American Chemical Society, 2023.
https://doi.org/10.1021/jacs.3c04030.'
ieee: 'R. Bunting, F. Wodaczek, T. Torabi, and B. Cheng, “Reactivity of single-atom
alloy nanoparticles: Modeling the dehydrogenation of propane,” Journal of the
American Chemical Society, vol. 145, no. 27. American Chemical Society, pp.
14894–14902, 2023.'
ista: 'Bunting R, Wodaczek F, Torabi T, Cheng B. 2023. Reactivity of single-atom
alloy nanoparticles: Modeling the dehydrogenation of propane. Journal of the American
Chemical Society. 145(27), 14894–14902.'
mla: 'Bunting, Rhys, et al. “Reactivity of Single-Atom Alloy Nanoparticles: Modeling
the Dehydrogenation of Propane.” Journal of the American Chemical Society,
vol. 145, no. 27, American Chemical Society, 2023, pp. 14894–902, doi:10.1021/jacs.3c04030.'
short: R. Bunting, F. Wodaczek, T. Torabi, B. Cheng, Journal of the American Chemical
Society 145 (2023) 14894–14902.
corr_author: '1'
das_tickbox: '0'
date_created: 2023-07-12T09:16:40Z
date_published: 2023-06-30T00:00:00Z
date_updated: 2026-08-07T11:37:26Z
day: '30'
ddc:
- '540'
department:
- _id: MaIb
- _id: BiCh
doi: 10.1021/jacs.3c04030
external_id:
isi:
- '001020623900001'
pmid:
- '37390457'
file:
- access_level: open_access
checksum: e07d5323f9c0e5cbd1ad6453f29440ab
content_type: application/pdf
creator: cchlebak
date_created: 2023-07-12T10:22:04Z
date_updated: 2023-07-12T10:22:04Z
file_id: '13219'
file_name: 2023_JACS_Bunting.pdf
file_size: 3155843
relation: main_file
success: 1
file_date_updated: 2023-07-12T10:22:04Z
has_accepted_license: '1'
intvolume: ' 145'
isi: 1
issue: '27'
keyword:
- Colloid and Surface Chemistry
- Biochemistry
- General Chemistry
- Catalysis
language:
- iso: eng
month: '06'
oa: 1
oa_version: Published Version
page: 14894-14902
pmid: 1
publication: Journal of the American Chemical Society
publication_identifier:
eissn:
- 1520-5126
issn:
- 0002-7863
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: yes
title: 'Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation
of propane'
tmp:
image: /images/cc_by.png
legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
short: CC BY (4.0)
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 145
year: '2023'
...
---
_id: '13118'
abstract:
- lang: eng
text: Under high pressures and temperatures, molecular systems with substantial
polarization charges, such as ammonia and water, are predicted to form superionic
phases and dense fluid states with dissociating molecules and high electrical
conductivity. This behaviour potentially plays a role in explaining the origin
of the multipolar magnetic fields of Uranus and Neptune, whose mantles are thought
to result from a mixture of H2O, NH3 and CH4 ices. Determining the stability domain,
melting curve and electrical conductivity of these superionic phases is therefore
crucial for modelling planetary interiors and dynamos. Here we report the melting
curve of superionic ammonia up to 300 GPa from laser-driven shock compression
of pre-compressed samples and atomistic calculations. We show that ammonia melts
at lower temperatures than water above 100 GPa and that fluid ammonia’s electrical
conductivity exceeds that of water at conditions predicted by hot, super-adiabatic
models for Uranus and Neptune, and enhances the conductivity in their fluid water-rich
dynamo layers.
acknowledgement: We acknowledge the crucial contribution of the LULI2000 laser and
support teams to the success of the experiments. We also thank S. Brygoo and P.
Loubeyre for useful discussions. This research was supported by the French National
Research Agency (ANR) through the projects POMPEI (grant no. ANR-16-CE31-0008) and
SUPER-ICES (grant ANR-15-CE30-008-01), and by the PLAS@PAR Federation. M.F. and
R.R. gratefully acknowledge support by the DFG within the Research Unit FOR 2440.
M.B. was supported by the European Union within the Marie Skłodowska-Curie actions
(xICE grant 894725) and the NOMIS foundation. The DFT-MD calculations were performed
at the North-German Supercomputing Alliance facilities.
article_processing_charge: No
article_type: original
author:
- first_name: J.-A.
full_name: Hernandez, J.-A.
last_name: Hernandez
- first_name: Mandy
full_name: Bethkenhagen, Mandy
id: 201939f4-803f-11ed-ab7e-d8da4bd1517f
last_name: Bethkenhagen
orcid: 0000-0002-1838-2129
- first_name: S.
full_name: Ninet, S.
last_name: Ninet
- first_name: M.
full_name: French, M.
last_name: French
- first_name: A.
full_name: Benuzzi-Mounaix, A.
last_name: Benuzzi-Mounaix
- first_name: F.
full_name: Datchi, F.
last_name: Datchi
- first_name: M.
full_name: Guarguaglini, M.
last_name: Guarguaglini
- first_name: F.
full_name: Lefevre, F.
last_name: Lefevre
- first_name: F.
full_name: Occelli, F.
last_name: Occelli
- first_name: R.
full_name: Redmer, R.
last_name: Redmer
- first_name: T.
full_name: Vinci, T.
last_name: Vinci
- first_name: A.
full_name: Ravasio, A.
last_name: Ravasio
citation:
ama: Hernandez J-A, Bethkenhagen M, Ninet S, et al. Melting curve of superionic
ammonia at planetary interior conditions. Nature Physics. 2023;19:1280-1285.
doi:10.1038/s41567-023-02074-8
apa: Hernandez, J.-A., Bethkenhagen, M., Ninet, S., French, M., Benuzzi-Mounaix,
A., Datchi, F., … Ravasio, A. (2023). Melting curve of superionic ammonia at planetary
interior conditions. Nature Physics. Springer Nature. https://doi.org/10.1038/s41567-023-02074-8
chicago: Hernandez, J.-A., Mandy Bethkenhagen, S. Ninet, M. French, A. Benuzzi-Mounaix,
F. Datchi, M. Guarguaglini, et al. “Melting Curve of Superionic Ammonia at Planetary
Interior Conditions.” Nature Physics. Springer Nature, 2023. https://doi.org/10.1038/s41567-023-02074-8.
ieee: J.-A. Hernandez et al., “Melting curve of superionic ammonia at planetary
interior conditions,” Nature Physics, vol. 19. Springer Nature, pp. 1280–1285,
2023.
ista: Hernandez J-A, Bethkenhagen M, Ninet S, French M, Benuzzi-Mounaix A, Datchi
F, Guarguaglini M, Lefevre F, Occelli F, Redmer R, Vinci T, Ravasio A. 2023. Melting
curve of superionic ammonia at planetary interior conditions. Nature Physics.
19, 1280–1285.
mla: Hernandez, J. A., et al. “Melting Curve of Superionic Ammonia at Planetary
Interior Conditions.” Nature Physics, vol. 19, Springer Nature, 2023, pp.
1280–85, doi:10.1038/s41567-023-02074-8.
short: J.-A. Hernandez, M. Bethkenhagen, S. Ninet, M. French, A. Benuzzi-Mounaix,
F. Datchi, M. Guarguaglini, F. Lefevre, F. Occelli, R. Redmer, T. Vinci, A. Ravasio,
Nature Physics 19 (2023) 1280–1285.
das_tickbox: '1'
dataavailabilitystatement: "Data supporting this study are available in the Supplementary
Information, from the online repository (ref 66) and from the corresponding author
upon request.\r\n66. Hernandez, J.-A. Melting curve of superionic ammonia at planetary
interior conditions. OSF https://doi.org/10.17605/OSF.IO/DETZM (2023)."
date_created: 2023-06-04T22:01:02Z
date_published: 2023-09-01T00:00:00Z
date_updated: 2026-08-07T11:34:35Z
day: '01'
department:
- _id: BiCh
doi: 10.1038/s41567-023-02074-8
external_id:
isi:
- '000996921200001'
intvolume: ' 19'
isi: 1
language:
- iso: eng
month: '09'
oa_version: None
page: 1280-1285
publication: Nature Physics
publication_identifier:
eissn:
- 1745-2481
issn:
- 1745-2473
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
related_material:
link:
- relation: erratum
url: https://doi.org/10.1038/s41567-023-02130-3
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Melting curve of superionic ammonia at planetary interior conditions
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 19
year: '2023'
...
---
_id: '13039'
abstract:
- lang: eng
text: We calculate reflectivities of dynamically compressed water, water-ethanol
mixtures, and ammonia at infrared and optical wavelengths with density functional
theory and molecular dynamics simulations. The influence of the exchange-correlation
functional on the results is examined in detail. Our findings indicate that the
consistent use of the HSE hybrid functional reproduces experimental results much
better than the commonly used PBE functional. The HSE functional offers not only
a more accurate description of the electronic band gap but also shifts the onset
of molecular dissociation in the molecular dynamics simulations to significantly
higher pressures. We also highlight the importance of using accurate reference
standards in reflectivity experiments and reanalyze infrared and optical reflectivity
data from recent experiments. Thus, our combined theoretical and experimental
work explains and resolves lingering discrepancies between calculations and measurements
for the investigated molecular substances under shock compression.
acknowledgement: 'We thank R. Redmer for helpful discussions. M.F. acknowledges support
by the Deutsche Forschungsgemeinschaft (DFG) within the FOR 2440. M.B. gratefully
acknowledges support by the European Horizon 2020 programme within the Marie Skłodowska-Curie
actions (xICE Grant No. 894725) and the NOMIS foundation. A.R. and J.-A.H. acknowledge
support form the French National Research Agency (ANR) through the projects POMPEI
(Grant No. ANR-16-CE31-0008) and SUPER-ICES (Grant No. ANR-15-CE30-008-01). The
ab initio calculations were performed at the NorthGerman Supercomputing Alliance
(HLRN) facilities. '
article_number: '134109'
article_processing_charge: No
article_type: original
author:
- first_name: Martin
full_name: French, Martin
last_name: French
- first_name: Mandy
full_name: Bethkenhagen, Mandy
id: 201939f4-803f-11ed-ab7e-d8da4bd1517f
last_name: Bethkenhagen
orcid: 0000-0002-1838-2129
- first_name: Alessandra
full_name: Ravasio, Alessandra
last_name: Ravasio
- first_name: Jean Alexis
full_name: Hernandez, Jean Alexis
last_name: Hernandez
citation:
ama: French M, Bethkenhagen M, Ravasio A, Hernandez JA. Ab initio calculation of
the reflectivity of molecular fluids under shock compression. Physical Review
B. 2023;107(13). doi:10.1103/PhysRevB.107.134109
apa: French, M., Bethkenhagen, M., Ravasio, A., & Hernandez, J. A. (2023). Ab
initio calculation of the reflectivity of molecular fluids under shock compression.
Physical Review B. American Physical Society. https://doi.org/10.1103/PhysRevB.107.134109
chicago: French, Martin, Mandy Bethkenhagen, Alessandra Ravasio, and Jean Alexis
Hernandez. “Ab Initio Calculation of the Reflectivity of Molecular Fluids under
Shock Compression.” Physical Review B. American Physical Society, 2023.
https://doi.org/10.1103/PhysRevB.107.134109.
ieee: M. French, M. Bethkenhagen, A. Ravasio, and J. A. Hernandez, “Ab initio calculation
of the reflectivity of molecular fluids under shock compression,” Physical
Review B, vol. 107, no. 13. American Physical Society, 2023.
ista: French M, Bethkenhagen M, Ravasio A, Hernandez JA. 2023. Ab initio calculation
of the reflectivity of molecular fluids under shock compression. Physical Review
B. 107(13), 134109.
mla: French, Martin, et al. “Ab Initio Calculation of the Reflectivity of Molecular
Fluids under Shock Compression.” Physical Review B, vol. 107, no. 13, 134109,
American Physical Society, 2023, doi:10.1103/PhysRevB.107.134109.
short: M. French, M. Bethkenhagen, A. Ravasio, J.A. Hernandez, Physical Review B
107 (2023).
das_tickbox: '0'
date_created: 2023-05-21T22:01:04Z
date_published: 2023-04-01T00:00:00Z
date_updated: 2026-08-07T11:29:21Z
day: '01'
department:
- _id: BiCh
doi: 10.1103/PhysRevB.107.134109
external_id:
isi:
- '000974672600001'
intvolume: ' 107'
isi: 1
issue: '13'
language:
- iso: eng
month: '04'
oa_version: None
publication: Physical Review B
publication_identifier:
eissn:
- 2469-9969
issn:
- 2469-9950
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: Ab initio calculation of the reflectivity of molecular fluids under shock compression
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 107
year: '2023'
...