@article{18266,
  abstract     = {Matrix games are the most basic model in game theory, and yet robustness with respect to small perturbations of the matrix entries is not fully understood. In this paper, we introduce value positivity and uniform value positivity, two properties that refine the notion of optimality in the context of polynomially perturbed matrix games. The first concept captures how the value depends on the perturbation parameter, and the second consists of the existence of a fixed strategy that guarantees the value of the unperturbed matrix game for every sufficiently small positive parameter. We provide polynomial-time algorithms to check whether a polynomially perturbed matrix game satisfies these properties. We further provide the functional form for a parameterized optimal strategy and the value function. Finally, we translate our results to linear programming and stochastic games, where value positivity is related to the existence of robust solutions.},
  author       = {Chatterjee, Krishnendu and Oliu-Barton, Miquel and Saona Urmeneta, Raimundo J},
  issn         = {1526-5471},
  journal      = {Mathematics of Operations Research},
  number       = {4},
  pages        = {2433--3282},
  publisher    = {Institute for Operations Research and the Management Sciences},
  title        = {{Value-positivity for matrix games}},
  doi          = {10.1287/moor.2022.0332},
  volume       = {50},
  year         = {2024},
}

@unpublished{19545,
  abstract     = {We prove the Eigenstate Thermalisation Hypothesis for Wigner matrices
uniformly in the entire spectrum, in particular near the spectral edges, with a
bound on the fluctuation that is optimal for any observable. This complements
earlier works of Cipolloni et. al. (Comm. Math. Phys. 388, 2021; Forum Math.,
Sigma 10, 2022) and Benigni et. al. (Comm. Math. Phys. 391, 2022; arXiv:
2303.11142) that were restricted either to the bulk of the spectrum or to
special observables. As a main ingredient, we prove a new multi-resolvent local
law that optimally accounts for the edge scaling.},
  author       = {Cipolloni, Giorgio and Erdös, László and Henheik, Sven Joscha},
  booktitle    = {arXiv},
  title        = {{Eigenstate thermalisation at the edge for Wigner matrices}},
  doi          = {10.48550/arXiv.2309.05488},
  year         = {2024},
}

@unpublished{19550,
  abstract     = {We introduce a multi-band BCS free energy functional and prove that for a
multi-band superconductor the effect of inter-band coupling can only increase
the critical temperature, irrespective of its attractive or repulsive nature
and its strength. Further, for weak coupling and weaker inter-band coupling, we
prove that the dependence of the increase in critical temperature on the
inter-band coupling is (1) linear, if there are two or more equally strongly
superconducting bands, or (2) quadratic, if there is only one dominating band.},
  author       = {Henheik, Sven Joscha and Langmann, Edwin and Lauritsen, Asbjørn Bækgaard},
  booktitle    = {arXiv},
  title        = {{Multi-band superconductors have enhanced critical temperatures}},
  doi          = {10.48550/arXiv.2409.17297},
  year         = {2024},
}

@article{17049,
  abstract     = {We consider large non-Hermitian NxN matrices with an additive independent, identically distributed (i.i.d.) noise for each matrix elements. We show that already a small noise of variance 1/N completely thermalises the bulk singular vectors, in particular they satisfy the strong form of Quantum Unique Ergodicity (QUE) with an optimal speed of convergence. In physics terms, we thus extend the Eigenstate Thermalisation Hypothesis, formulated originally by Deutsch [34] and proven for Wigner matrices in [23], to arbitrary non-Hermitian matrices with an i.i.d. noise. As a consequence we obtain an optimal lower bound on the diagonal overlaps of the corresponding non-Hermitian eigenvectors. This quantity, also known as the (square of the) eigenvalue condition number measuring the sensitivity of the eigenvalue to small perturbations, has notoriously escaped rigorous treatment beyond the explicitly computable Ginibre ensemble apart from the very recent upper bounds given in [7] and [45]. As a key tool, we develop a new systematic decomposition of general observables in random matrix theory that governs the size of products of resolvents with deterministic matrices in between.},
  author       = {Cipolloni, Giorgio and Erdös, László and Henheik, Sven Joscha and Schröder, Dominik J},
  issn         = {1096-0783},
  journal      = {Journal of Functional Analysis},
  number       = {4},
  publisher    = {Elsevier},
  title        = {{Optimal lower bound on eigenvector overlaps for non-Hermitian random matrices}},
  doi          = {10.1016/j.jfa.2024.110495},
  volume       = {287},
  year         = {2024},
}

@article{14542,
  abstract     = {It is a remarkable property of BCS theory that the ratio of the energy gap at zero temperature Ξ
 and the critical temperature Tc is (approximately) given by a universal constant, independent of the microscopic details of the fermionic interaction. This universality has rigorously been proven quite recently in three spatial dimensions and three different limiting regimes: weak coupling, low density and high density. The goal of this short note is to extend the universal behavior to lower dimensions d=1,2 and give an exemplary proof in the weak coupling limit.},
  author       = {Henheik, Sven Joscha and Lauritsen, Asbjørn Bækgaard and Roos, Barbara},
  issn         = {1793-6659},
  journal      = {Reviews in Mathematical Physics},
  number       = {9},
  publisher    = {World Scientific Publishing},
  title        = {{Universality in low-dimensional BCS theory}},
  doi          = {10.1142/s0129055x2360005x},
  volume       = {36},
  year         = {2024},
}

@article{18656,
  abstract     = {We consider the time evolution of the out-of-time-ordered correlator (OTOC) of two general observables 
 and 
 in a mean field chaotic quantum system described by a random Wigner matrix as its Hamiltonian. We rigorously identify three time regimes separated by the physically relevant scrambling and relaxation times. The main feature of our analysis is that we express the error terms in the optimal Schatten (tracial) norms of the observables, allowing us to track the exact dependence of the errors on their rank. In particular, for significantly overlapping observables with low rank the OTOC is shown to exhibit a significant local maximum at the scrambling time, a feature that may not have been noticed in the physics literature before. Our main tool is a novel multi-resolvent local law with Schatten norms that unifies and improves previous local laws involving either the much cruder operator norm (cf. [10]) or the Hilbert-Schmidt norm (cf. [11]).},
  author       = {Cipolloni, Giorgio and Erdös, László and Henheik, Sven Joscha},
  issn         = {1095-0753},
  journal      = {Advances in Theoretical and Mathematical Physics},
  number       = {6},
  pages        = {2025--2083},
  publisher    = {International Press of Boston},
  title        = {{Out-of-time-ordered correlators for Wigner matrices}},
  doi          = {10.4310/ATMP.241031013250},
  volume       = {28},
  year         = {2024},
}

@unpublished{19547,
  abstract     = {For correlated real symmetric or complex Hermitian random matrices, we prove
that the local eigenvalue statistics at any cusp singularity are universal.
Since the density of states typically exhibits only square root edge or cubic
root cusp singularities, our result completes the proof of the
Wigner-Dyson-Mehta universality conjecture in all spectral regimes for a very
general class of random matrices. Previously only the bulk and the edge
universality were established in this generality [arXiv:1804.07744], while cusp
universality was proven only for Wigner-type matrices with independent entries
[arXiv:1809.03971, arXiv:1811.04055]. As our main technical input, we prove an
optimal local law at the cusp using the Zigzag strategy, a recursive tandem of
the characteristic flow method and a Green function comparison argument.
Moreover, our proof of the optimal local law holds uniformly in the spectrum,
thus also re-establishing universality of the local eigenvalue statistics in
the previously studied bulk [arXiv:1705.10661] and edge [arXiv:1804.07744]
regimes.},
  author       = {Erdös, László and Henheik, Sven Joscha and Riabov, Volodymyr},
  booktitle    = {arXiv},
  title        = {{Cusp universality for correlated random matrices}},
  doi          = {10.48550/arXiv.2410.06813},
  year         = {2024},
}

@unpublished{19551,
  abstract     = {We introduce a notion of a \emph{local gap} for interacting many-body quantum lattice systems and prove the validity of response theory and Kubo's formula for localized perturbations in such settings.
On a high level, our result shows that the usual spectral gap condition, concerning the system as a whole, is not a necessary condition for understanding local properties of the system.
More precisely, we say that an equilibrium state ρ0 of a Hamiltonian H0 is locally gapped in Λgap⊂Λ, whenever the Liouvillian −i[H0,⋅] is almost invertible on local observables supported in Λgap when tested in ρ0.
To put this into context, we provide other alternative notions of a local gap and discuss their relations.
The validity of response theory is based on the construction of \emph{non-equilibrium almost stationary states} (NEASSs).
By controlling locality properties of the NEASS construction, we show that response theory holds to any order, whenever the perturbation \(\epsilon V\) acts in a region which is further than |logϵ| away from the non-gapped region Λ∖Λgap.},
  author       = {Henheik, Sven Joscha and Wessel, Tom},
  booktitle    = {arXiv},
  title        = {{Response theory for locally gapped systems}},
  doi          = {10.48550/arXiv.2410.10809},
  year         = {2024},
}

@phdthesis{17485,
  abstract     = {Large language models (LLMs) have made tremendous progress in the past few years, from being able to generate coherent text to matching or surpassing humans in a wide variety of creative, knowledge or reasoning tasks. Much of this can be attributed to massively increased scale, both in the size of the model as well as the amount of training data, from 100s of millions to 100s of billions, or even trillions. This trend is expected to continue, which, although exciting, also raises major practical concerns. Already today's 100+ billion parameter LLMs require top-of-the-line hardware just to run. Hence, it is clear that sustaining these developments will require significant efficiency advances.

Historically, one of the most practical ways of improving model efficiency has been compression, especially in the form of sparsity or quantization. While this has been studied extensively in the past, existing accurate methods are all designed for models around 100 million parameters; scaling them up to ones literally 1000x larger is highly challenging. In this thesis, we introduce a new unified sparsification and quantization approach OBC, which through additional algorithmic enhancements leads to GPTQ and SparseGPT, the first techniques fast and accurate enough to compress 100+ billion parameter models to 4- or even 3-bit precision and 50% weight-sparsity, respectively. Additionally, we show how weight-only quantizion does not just bring space savings but also up to 4.5x faster generation speed, via custom GPU kernels.

In fact, we show for the first time that it is possible to develop an FP16 times INT4 mixed-precision matrix multiplication kernel, called Marlin, which comes close to simultaneously maximizing both memory and compute utilization, making weight-only quantization highly practical even for multi-user serving. Further, we demonstrate that GPTQ can be scaled to widely overparametrized trillion-parameter models, where extreme sub-1-bit compression rates can be achieved without any inference slow-down, by co-designing a bespoke entropy coding scheme together with an efficient kernel.

Finally, we also study compression from the perspective of someone with access to massive amounts of compute resources for training large models completely from scratch. Here the key questions evolve around the joint scaling behavior between compression, model size, and amount of training data used. Based on extensive experimental results for both vision and text models, we introduce the first scaling law which accurately captures the relationship between weight-sparsity, number of non-zero weights and data. This further allows us to characterize the optimal sparsity, which we find to increase the longer a fixed cost model is being trained.

Overall, this thesis presents contributions to three different angles of large model efficiency: affordable but accurate algorithms, highly efficient systems implementations, and fundamental scaling laws for compressed training.},
  author       = {Frantar, Elias},
  issn         = {2663-337X},
  pages        = {129},
  publisher    = {Institute of Science and Technology Austria},
  title        = {{Compressing large neural networks: Algorithms, systems and scaling laws}},
  doi          = {10.15479/at:ista:17485},
  year         = {2024},
}

@inproceedings{18062,
  abstract     = {We explore the impact of parameter sparsity on the scaling behavior of Transformers trained on massive datasets (i.e., "foundation models"), in both vision and language domains. In this setting, we identify the first scaling law describing the relationship between weight sparsity, number of non-zero parameters, and amount of training data, which we validate empirically across model and data scales; on ViT/JFT-4B and T5/C4. These results allow us to characterize the "optimal sparsity", the sparsity level which yields the best performance for a given effective model size and training budget. For a fixed number of non-zero parameters, we identify that the optimal sparsity increases with the amount of data used for training. We also extend our study to different sparsity structures (such as the hardware-friendly n:m pattern) and strategies (such as starting from a pretrained dense model). Our findings shed light on the power and limitations of weight sparsity across various parameter and computational settings, offering both theoretical understanding and practical implications for leveraging sparsity towards computational efficiency improvements. We provide pruning and scaling law fitting code at: github.com/google-research/jaxpruner/tree/main/jaxpruner/projects/bigsparse.},
  author       = {Frantar, Elias and Ruiz, Carlos Riquelme and Houlsby, Neil and Alistarh, Dan-Adrian and Evci, Utku},
  booktitle    = {The Twelfth International Conference on Learning Representations},
  location     = {Vienna, Austria},
  title        = {{Scaling laws for sparsely-connected foundation models}},
  year         = {2024},
}

@inproceedings{18061,
  abstract     = {Mixture-of-Experts (MoE) architectures offer a general solution to the high inference costs of large language models (LLMs) via sparse routing, bringing faster and more accurate models, at the cost of massive parameter counts. For example, the SwitchTransformer-c2048 model has 1.6 trillion parameters, requiring 3.2TB of accelerator memory to run efficiently, which makes practical deployment challenging and expensive. In this paper, we present a solution to this memory problem, in form of a new compression and execution framework called QMoE. Specifically, QMoE consists of a scalable algorithm which accurately compresses trillion-parameter MoEs to less than 1 bit per parameter, in a custom format co-designed with bespoke GPU decoding kernels to facilitate efficient end-to-end compressed inference, with minor runtime overheads relative to uncompressed execution. Concretely, QMoE can compress the 1.6 trillion parameter SwitchTransformer-c2048 model to less than 160GB (20x compression, 0.8 bits per parameter) at only minor accuracy loss, in less than a day on a single GPU. This enables, for the first time, the execution of a trillion-parameter model on affordable commodity hardware, like a single server with 4x NVIDIA A6000 or 8x NVIDIA 3090 GPUs, at less than 5% runtime overhead relative to ideal uncompressed inference. The anonymized code is available at: github.com/mlsys24-qmoe/qmoe.},
  author       = {Frantar, Elias and Alistarh, Dan-Adrian},
  booktitle    = {Proceedings of Machine Learning and Systems},
  location     = {Santa Clara, CA, United States},
  title        = {{QMoE: Sub-1-bit compression of trillion parameter models}},
  volume       = {6},
  year         = {2024},
}

@article{22444,
  abstract     = {<jats:p>Abstract. Hydro-pedotransfer functions (PTFs) relate easy-to-measure and readily available soil information to soil hydraulic properties (SHPs) for applications in a wide range of process-based and empirical models, thereby enabling the assessment of soil hydraulic effects on hydrological, biogeochemical, and ecological processes. At least more than 4 decades of research have been invested to derive such relationships. However, while models, methods, data storage capacity, and computational efficiency have advanced, there are fundamental concerns related to the scope and adequacy of current PTFs, particularly when applied to parameterise models used at the field scale and beyond. Most of the PTF development process has focused on refining and advancing the regression methods, while fundamental aspects have remained largely unconsidered. Most soil systems are not represented in PTFs, which have been built mostly for agricultural soils in temperate climates. Thus, existing PTFs largely ignore how parent material, vegetation, land use, and climate affect processes that shape SHPs. The PTFs used to parameterise the Richards–Richardson equation are mostly limited to predicting parameters of the van Genuchten–Mualem soil hydraulic functions, despite sufficient evidence demonstrating their shortcomings. Another fundamental issue relates to the diverging scales of derivation and application, whereby PTFs are derived based on laboratory measurements while often being applied at the field to regional scales. Scaling, modulation, and constraining strategies exist to alleviate some of these shortcomings in the mismatch between scales. These aspects are addressed here in a joint effort by the members of the International Soil Modelling Consortium (ISMC) Pedotransfer Functions Working Group with the aim of systematising PTF research and providing a roadmap guiding both PTF development and use. We close with a 10-point catalogue for funders and researchers to guide review processes and research.</jats:p>},
  author       = {Weber, Tobias Karl David and Weihermüller, Lutz and Nemes, Attila and Bechtold, Michel and Degré, Aurore and Diamantopoulos, Efstathios and Fatichi, Simone and Filipović, Vilim and Gupta, Surya and Hohenbrink, Tobias L. and Hirmas, Daniel R. and Jackisch, Conrad and de Jong van Lier, Quirijn and Koestel, John and Lehmann, Peter and Marthews, Toby R. and Minasny, Budiman and Pagel, Holger and van der Ploeg, Martine and Shojaeezadeh, Shahab Aldin and Svane, Simon Fiil and Szabó, Brigitta and Vereecken, Harry and Verhoef, Anne and Young, Michael and Zeng, Yijian and Zhang, Yonggen and Bonetti, Sara},
  issn         = {1607-7938},
  journal      = {Hydrology and Earth System Sciences},
  number       = {14},
  pages        = {3391--3433},
  publisher    = {Copernicus Publications},
  title        = {{Hydro-pedotransfer functions: A roadmap for future development}},
  doi          = {10.5194/hess-28-3391-2024},
  volume       = {28},
  year         = {2024},
}

@article{22485,
  abstract     = {Allometric scaling relations are widely used to link biological processes to body size in nature. Several studies have shown that such scaling laws hold also for natural ecosystems, including individual trees and forests, riverine metabolism, and river network organization. However, the derivation of scaling laws for catchment-scale water and carbon fluxes has not been achieved so far. Here, we focus on scaling relations of catchment green metabolism, defined as the set of ecohydrological and biogeochemical processes through which vegetation assemblages in catchments maintain their structure and react to the surrounding environment. By revising existing plant size–density relationships and integrating them across large-scale domains, we show that the ecohydrological fluxes occurring at the catchment scale are invariant with respect to the above-ground vegetation biomass per unit area of the basin, while they scale linearly with catchment size. We thus demonstrate that the sublinear scaling of plant metabolism results in an isometric scaling at catchment and regional scales. Deviations from such predictions are further shown to collapse onto a common distribution, thus incorporating natural fluctuations due to resource limitations into a generalized scaling theory. Results from scaling arguments are supported by hyperresolution ecohydrological simulations and remote sensing observations.},
  author       = {Bassani, Francesca and Fatichi, Simone and Rinaldo, Andrea and Bonetti, Sara},
  issn         = {1091-6490},
  journal      = {Proceedings of the National Academy of Sciences},
  number       = {42},
  publisher    = {National Academy of Sciences},
  title        = {{Toward a metabolic theory of catchments: Scaling of water and carbon fluxes with size}},
  doi          = {10.1073/pnas.2410736121},
  volume       = {121},
  year         = {2024},
}

@article{22453,
  abstract     = {As climate change intensifies, cities globally are experiencing more severe rainfall and frequent pluvial floods. Urban expansion is altering the permeability of the land, thus increasing the risk of flooding. This study investigates the impact of urban morphology on pluvial floodwater distribution in 15 urban catchments across England, UK, to provide an analysis of how urban morphology influences flood magnitude. Using a cellular automata-based model, pluvial flood simulations were conducted for catchments characterized by diverse urban morphologies. Then a series of machine learning models were adopted to reveal the relationships between the morphological characteristics of urban configurations (e.g., building footprints, impervious surfaces, street network, topography) and pluvial flooding. These models were used to identify and quantify the effects of key urban morphological indicators on pluvial flooding. The results indicate that, although the total area of impervious surfaces plays the most significant role in floodwater distribution, the edge density (ED) of building footprints and impervious surfaces also influences this process. Synthetic experiments with an exemplary urban fabric show that decreasing “ED of building footprint” and increasing “ED of impervious surface” can mitigate flood volume by up to 6.3 % at 100 % drainage efficiency and 7.8 % at 50 % efficiency. The results of this study are anticipated to aid urban planners and policymakers in developing strategies for implementing flood-resilient cities.},
  author       = {Zhu, Yue and Burlando, Paolo and Tan, Puay Yok and Blagojevic, Jovan and Fatichi, Simone},
  issn         = {0048-9697},
  journal      = {Science of The Total Environment},
  publisher    = {Elsevier},
  title        = {{Investigating the influence of urban morphology on pluvial flooding: Insights from urban catchments in England (UK)}},
  doi          = {10.1016/j.scitotenv.2024.176139},
  volume       = {953},
  year         = {2024},
}

@article{22491,
  abstract     = {<jats:title>Abstract</jats:title><jats:p>Microbial carbon use efficiency (CUE) is an important variable mediating microbial effects on soil organic carbon (SOC) since it summarizes how much carbon is used for microbial growth or is respired. Yet, the role of CUE in regulating SOC storage remains debated, with evidence for both positive and negative SOC‐CUE relations. Here, we use a combination of measured data around the world and numerical simulations to explore SOC‐CUE relations accounting for temperature (T) effects on CUE. Results reveal that the sign of the CUE‐T relation controls the direction of the SOC‐CUE relations. A negative CUE‐T relation leads to a positive SOC‐CUE relation and vice versa, highlighting that CUE‐T patterns significantly affect how organic carbon is used by microbes and hence SOC‐CUE relations. Numerical results also confirm the observed negative SOC‐T relation, regardless of the CUE‐T patterns, implying that temperature plays a more dominant role than CUE in controlling SOC storage. The SOC‐CUE relation is usually negative when temperature effects are isolated, even though it can become positive when nonlinear microbial turnover is considered. These results indicate a dominant role of CUE‐T patterns in controlling the SOC‐CUE relation. Our findings help to better understand SOC and microbial responses to a warming climate.</jats:p>},
  author       = {Luo, Zhaoyang and Ren, Jianning and Manzoni, Stefano and Fatichi, Simone},
  issn         = {1365-2486},
  journal      = {Global Change Biology},
  number       = {9},
  publisher    = {Wiley},
  title        = {{Temperature controls the relation between soil organic carbon and microbial carbon use efficiency}},
  doi          = {10.1111/gcb.17492},
  volume       = {30},
  year         = {2024},
}

@phdthesis{18132,
  abstract     = {In this thesis, we are dealing with both arithmetic and geometric problems coming from the
study of rational points with a particular focus on function fields over finite fields:
(1) Using the circle method we produce upper bounds for the number of rational points of
bounded height on diagonal cubic surfaces and fourfolds over Fq(t). This is based on
joint work with Leonhard Hochfilzer.
(2) We study rational points on smooth complete intersections X defined by cubic and
quadratic hypersurfaces over Fq(t). We refine the Farey dissection of the “unit square”
developed by Vishe [202] and use the circle method with a Kloosterman refinement to
establish an asymptotic formula for the number of rational points of bounded height on
X when dim(X) ≥ 23. Under the same hypotheses, we also verify weak approximation.
(3) In joint work with Hochfilzer, we obtain upper bounds for the number of rational points of
bounded height on del Pezzo surfaces of low degree over any global field. Our approach
is to take hyperplane sections, which reduces the problem to uniform estimates for the
number of rational points on curves.
(4) We develop a version of the circle method capable of counting Fq-points on jet schemes
of moduli spaces of rational curves on hypersurfaces. Combining this with a spreading
out argument and a result of Mustaţă [150], this allows us to show that these moduli
spaces only have canonical singularities under suitable assumptions on the degree and the
dimension.
In addition, we give an overview of guiding questions and conjectures in the field of rational
points and explain the basic mechanism underlying the circle method.
},
  author       = {Glas, Jakob},
  issn         = {2663-337X},
  pages        = {195},
  publisher    = {Institute of Science and Technology Austria},
  title        = {{Counting rational points over function fields}},
  doi          = {10.15479/at:ista:18132},
  year         = {2024},
}

@article{15311,
  abstract     = {Materials with low thermal conductivity usually have complex crystal structures. Herein we experimentally find that a simple crystal structure material AgTlI2 (I4/mcm) owns an extremely low thermal conductivity of 0.25 W/mK at room temperature. To understand this anomaly, we perform in-depth theoretical studies based on ab initio molecular dynamics simulations and anharmonic lattice dynamics. We find that the unique atomic arrangement and weak chemical bonding provide a permissive environment for strong oscillations of Ag atoms, leading to a considerable rattling behaviour and giant lattice anharmonicity. This feature is also verified by the experimental probability density function refinement of single-crystal diffraction. The particularly strong anharmonicity breaks down the conventional phonon gas model, giving rise to non-negligible wavelike phonon behaviours in AgTlI2 at 300 K. Intriguingly, unlike many strongly anharmonic materials where a small propagative thermal conductivity is often accompanied by a large diffusive thermal conductivity, we find an unusual coexistence of ultralow propagative and diffusive thermal conductivities in AgTlI2 based on the thermal transport unified theory. This study underscores the potential of simple crystal structures in achieving low thermal conductivity and encourages further experimental research to enrich the family of materials with ultralow thermal conductivity.},
  author       = {Zeng, Zezhu and Shen, Xingchen and Cheng, Ruihuan and Perez, Olivier and Ouyang, Niuchang and Fan, Zheyong and Lemoine, Pierric and Raveau, Bernard and Guilmeau, Emmanuel and Chen, Yue},
  issn         = {2041-1723},
  journal      = {Nature Communications},
  publisher    = {Springer Nature},
  title        = {{Pushing thermal conductivity to its lower limit in crystals with simple structures}},
  doi          = {10.1038/s41467-024-46799-3},
  volume       = {15},
  year         = {2024},
}

@article{15052,
  abstract     = {Substrate induces mechanical strain on perovskite devices, which can result in alterations to its lattice dynamics and thermal transport. Herein, we have performed a theoretical investigation on the anharmonic lattice dynamics and thermal property of perovskite Rb2SnBr6 and Cs2SnBr6 under strains using perturbation theory up to the fourth-order terms and the unified thermal transport theory. We demonstrate a pronounced hardening of low-frequency optical phonons as temperature increases, indicating strong lattice anharmonicity and the necessity of adopting temperature-dependent interatomic force constants in the lattice thermal conductivity (
κL) calculations. It is found that the low-lying optical phonon modes of Rb2SnBr6 are extremely soft and their phonon energies are almost strain independent, which ultimately lead to a lower 
κL and a weaker strain dependence than Cs2SnBr6. We further reveal that the strain dependence of these phonon modes in the A2XB6-type perovskites weakens as their ibrational frequency decreases. This study deepens the understanding of lattice thermal transport in perovskites A2XB6 and provides a perspective on the selection of materials that meet the expected thermal behaviors in practical applications.},
  author       = {Cheng, Ruihuan and Zeng, Zezhu and Wang, Chen and Ouyang, Niuchang and Chen, Yue},
  issn         = {2469-9969},
  journal      = {Physical Review B},
  number       = {5},
  publisher    = {American Physical Society},
  title        = {{Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites}},
  doi          = {10.1103/physrevb.109.054305},
  volume       = {109},
  year         = {2024},
}

@article{18952,
  abstract     = {A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern. The use of CSP in the prediction of likely cocrystal stoichiometry was also explored, demonstrating multiple possible approaches. Crystallographic disorder emerged as an important theme throughout the test as both a challenge for analysis and a major achievement where two groups blindly predicted the existence of disorder for the first time. Additionally, large-scale comparisons of the sets of predicted crystal structures also showed that some methods yield sets that largely contain the same crystal structures.},
  author       = {Hunnisett, Lily M. and Nyman, Jonas and Francia, Nicholas and Abraham, Nathan S. and Adjiman, Claire S. and Aitipamula, Srinivasulu and Alkhidir, Tamador and Almehairbi, Mubarak and Anelli, Andrea and Anstine, Dylan M. and Anthony, John E. and Arnold, Joseph E. and Bahrami, Faezeh and Bellucci, Michael A. and Bhardwaj, Rajni M. and Bier, Imanuel and Bis, Joanna A. and Boese, A. Daniel and Bowskill, David H. and Bramley, James and Brandenburg, Jan Gerit and Braun, Doris E. and Butler, Patrick W. V. and Cadden, Joseph and Carino, Stephen and Chan, Eric J. and Chang, Chao and Cheng, Bingqing and Clarke, Sarah M. and Coles, Simon J. and Cooper, Richard I. and Couch, Ricky and Cuadrado, Ramon and Darden, Tom and Day, Graeme M. and Dietrich, Hanno and Ding, Yiming and DiPasquale, Antonio and Dhokale, Bhausaheb and van Eijck, Bouke P. and Elsegood, Mark R. J. and Firaha, Dzmitry and Fu, Wenbo and Fukuzawa, Kaori and Glover, Joseph and Goto, Hitoshi and Greenwell, Chandler and Guo, Rui and Harter, Jürgen and Helfferich, Julian and Hofmann, Detlef W. M. and Hoja, Johannes and Hone, John and Hong, Richard and Hutchison, Geoffrey and Ikabata, Yasuhiro and Isayev, Olexandr and Ishaque, Ommair and Jain, Varsha and Jin, Yingdi and Jing, Aling and Johnson, Erin R. and Jones, Ian and Jose, K. V. Jovan and Kabova, Elena A. and Keates, Adam and Kelly, Paul F. and Khakimov, Dmitry and Konstantinopoulos, Stefanos and Kuleshova, Liudmila N. and Li, He and Lin, Xiaolu and List, Alexander and Liu, Congcong and Liu, Yifei Michelle and Liu, Zenghui and Liu, Zhi-Pan and Lubach, Joseph W. and Marom, Noa and Maryewski, Alexander A. and Matsui, Hiroyuki and Mattei, Alessandra and Mayo, R. Alex and Melkumov, John W. and Mohamed, Sharmarke and Momenzadeh Abardeh, Zahrasadat and Muddana, Hari S. and Nakayama, Naofumi and Nayal, Kamal Singh and Neumann, Marcus A. and Nikhar, Rahul and Obata, Shigeaki and O'Connor, Dana and Oganov, Artem R. and Okuwaki, Koji and Otero-de-la-Roza, Alberto and Pantelides, Constantinos C. and Parkin, Sean and Pickard, Chris J. and Pilia, Luca and Pivina, Tatyana and Podeszwa, Rafał and Price, Alastair J. A. and Price, Louise S. and Price, Sarah L. and Probert, Michael R. and Pulido, Angeles and Ramteke, Gunjan Rajendra and Rehman, Atta Ur and Reutzel-Edens, Susan M. and Rogal, Jutta and Ross, Marta J. and Rumson, Adrian F. and Sadiq, Ghazala and Saeed, Zeinab M. and Salimi, Alireza and Salvalaglio, Matteo and Sanders de Almada, Leticia and Sasikumar, Kiran and Sekharan, Sivakumar and Shang, Cheng and Shankland, Kenneth and Shinohara, Kotaro and Shi, Baimei and Shi, Xuekun and Skillman, A. Geoffrey and Song, Hongxing and Strasser, Nina and van de Streek, Jacco and Sugden, Isaac J. and Sun, Guangxu and Szalewicz, Krzysztof and Tan, Benjamin I. and Tan, Lu and Tarczynski, Frank and Taylor, Christopher R. and Tkatchenko, Alexandre and Tom, Rithwik and Tuckerman, Mark E. and Utsumi, Yohei and Vogt-Maranto, Leslie and Weatherston, Jake and Wilkinson, Luke J. and Willacy, Robert D. and Wojtas, Lukasz and Woollam, Grahame R. and Yang, Zhuocen and Yonemochi, Etsuo and Yue, Xin and Zeng, Qun and Zhang, Yizu and Zhou, Tian and Zhou, Yunfei and Zubatyuk, Roman and Cole, Jason C.},
  issn         = {2052-5206},
  journal      = {Acta Crystallographica Section B},
  number       = {6},
  pages        = {517--547},
  publisher    = {International Union of Crystallography},
  title        = {{The seventh blind test of crystal structure prediction: Structure generation methods}},
  doi          = {10.1107/s2052520624007492},
  volume       = {80},
  year         = {2024},
}

@article{15359,
  abstract     = {Molecular dynamics (MD) simulations play an important role in understanding and engineering heat transport properties of complex materials. An essential requirement for reliably predicting heat transport properties is the use of accurate and efficient interatomic potentials. Recently, machine-learned potentials (MLPs) have shown great promise in providing the required accuracy for a broad range of materials. In this mini-review and tutorial, we delve into the fundamentals of heat transport, explore pertinent MD simulation methods, and survey the applications of MLPs in MD simulations of heat transport. Furthermore, we provide a step-by-step tutorial on developing MLPs for highly efficient and predictive heat transport simulations, utilizing the neuroevolution potentials as implemented in the GPUMD package. Our aim with this mini-review and tutorial is to empower researchers with valuable insights into cutting-edge methodologies that can significantly enhance the accuracy and efficiency of MD simulations for heat transport studies.},
  author       = {Dong, Haikuan and Shi, Yongbo and Ying, Penghua and Xu, Ke and Liang, Ting and Wang, Yanzhou and Zeng, Zezhu and Wu, Xin and Zhou, Wenjiang and Xiong, Shiyun and Chen, Shunda and Fan, Zheyong},
  issn         = {1089-7550},
  journal      = {Journal of Applied Physics},
  number       = {16},
  publisher    = {AIP Publishing},
  title        = {{Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials}},
  doi          = {10.1063/5.0200833},
  volume       = {135},
  year         = {2024},
}