---
_id: '13966'
abstract:
- lang: eng
  text: We present a low-scaling diagrammatic Monte Carlo approach to molecular correlation
    energies. Using combinatorial graph theory to encode many-body Hugenholtz diagrams,
    we sample the Møller-Plesset (MPn) perturbation series, obtaining accurate correlation
    energies up to n=5, with quadratic scaling in the number of basis functions. Our
    technique reduces the computational complexity of the molecular many-fermion correlation
    problem, opening up the possibility of low-scaling, accurate stochastic computations
    for a wide class of many-body systems described by Hugenholtz diagrams.
acknowledgement: We acknowledge stimulating discussions with Sergey Varganov, Artur
  Izmaylov, Jacek Kłos, Piotr Żuchowski, Dominika Zgid, Nikolay Prokof'ev, Boris Svistunov,
  Robert Parrish, and Andreas Heßelmann. G.B. and Q.P.H. acknowledge support from
  the Austrian Science Fund (FWF) under Projects No. M2641-N27 and No. M2751. M.L.
  acknowledges support by the FWF under Project No. P29902-N27, and by the European
  Research Council (ERC) Starting Grant No. 801770 (ANGULON). T.V.T. was supported
  by the NSF CAREER award No. PHY-2045681. This work is supported by the German Research
  Foundation (DFG) under Germany's Excellence Strategy EXC2181/1-390900948 (the Heidelberg
  STRUCTURES Excellence Cluster). The authors acknowledge support by the state of
  Baden-Württemberg through bwHPC.
article_number: '045115'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Giacomo
  full_name: Bighin, Giacomo
  id: 4CA96FD4-F248-11E8-B48F-1D18A9856A87
  last_name: Bighin
  orcid: 0000-0001-8823-9777
- first_name: Quoc P
  full_name: Ho, Quoc P
  id: 3DD82E3C-F248-11E8-B48F-1D18A9856A87
  last_name: Ho
  orcid: 0000-0001-6889-1418
- first_name: Mikhail
  full_name: Lemeshko, Mikhail
  id: 37CB05FA-F248-11E8-B48F-1D18A9856A87
  last_name: Lemeshko
  orcid: 0000-0002-6990-7802
- first_name: T. V.
  full_name: Tscherbul, T. V.
  last_name: Tscherbul
citation:
  ama: 'Bighin G, Ho QP, Lemeshko M, Tscherbul TV. Diagrammatic Monte Carlo for electronic
    correlation in molecules: High-order many-body perturbation theory with low scaling.
    <i>Physical Review B</i>. 2023;108(4). doi:<a href="https://doi.org/10.1103/PhysRevB.108.045115">10.1103/PhysRevB.108.045115</a>'
  apa: 'Bighin, G., Ho, Q. P., Lemeshko, M., &#38; Tscherbul, T. V. (2023). Diagrammatic
    Monte Carlo for electronic correlation in molecules: High-order many-body perturbation
    theory with low scaling. <i>Physical Review B</i>. American Physical Society.
    <a href="https://doi.org/10.1103/PhysRevB.108.045115">https://doi.org/10.1103/PhysRevB.108.045115</a>'
  chicago: 'Bighin, Giacomo, Quoc P Ho, Mikhail Lemeshko, and T. V. Tscherbul. “Diagrammatic
    Monte Carlo for Electronic Correlation in Molecules: High-Order Many-Body Perturbation
    Theory with Low Scaling.” <i>Physical Review B</i>. American Physical Society,
    2023. <a href="https://doi.org/10.1103/PhysRevB.108.045115">https://doi.org/10.1103/PhysRevB.108.045115</a>.'
  ieee: 'G. Bighin, Q. P. Ho, M. Lemeshko, and T. V. Tscherbul, “Diagrammatic Monte
    Carlo for electronic correlation in molecules: High-order many-body perturbation
    theory with low scaling,” <i>Physical Review B</i>, vol. 108, no. 4. American
    Physical Society, 2023.'
  ista: 'Bighin G, Ho QP, Lemeshko M, Tscherbul TV. 2023. Diagrammatic Monte Carlo
    for electronic correlation in molecules: High-order many-body perturbation theory
    with low scaling. Physical Review B. 108(4), 045115.'
  mla: 'Bighin, Giacomo, et al. “Diagrammatic Monte Carlo for Electronic Correlation
    in Molecules: High-Order Many-Body Perturbation Theory with Low Scaling.” <i>Physical
    Review B</i>, vol. 108, no. 4, 045115, American Physical Society, 2023, doi:<a
    href="https://doi.org/10.1103/PhysRevB.108.045115">10.1103/PhysRevB.108.045115</a>.'
  short: G. Bighin, Q.P. Ho, M. Lemeshko, T.V. Tscherbul, Physical Review B 108 (2023).
corr_author: '1'
date_created: 2023-08-06T22:01:10Z
date_published: 2023-07-15T00:00:00Z
date_updated: 2025-09-09T12:45:32Z
day: '15'
department:
- _id: MiLe
- _id: TaHa
doi: 10.1103/PhysRevB.108.045115
ec_funded: 1
external_id:
  arxiv:
  - '2203.12666'
  isi:
  - '001532067800001'
fulldoi: https://doi.org/10.1103/PhysRevB.108.045115
intvolume: '       108'
isi: 1
issue: '4'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://doi.org/10.48550/arXiv.2203.12666
month: '07'
oa: 1
oa_version: Preprint
project:
- _id: 26986C82-B435-11E9-9278-68D0E5697425
  call_identifier: FWF
  grant_number: M02641
  name: A path-integral approach to composite impurities
- _id: 26B96266-B435-11E9-9278-68D0E5697425
  call_identifier: FWF
  grant_number: M02751
  name: Algebro-Geometric Applications of Factorization Homology
- _id: 26031614-B435-11E9-9278-68D0E5697425
  call_identifier: FWF
  grant_number: P29902
  name: Quantum rotations in the presence of a many-body environment
- _id: 2688CF98-B435-11E9-9278-68D0E5697425
  call_identifier: H2020
  grant_number: '801770'
  name: 'Angulon: physics and applications of a new quasiparticle'
publication: Physical Review B
publication_identifier:
  eissn:
  - 2469-9969
  issn:
  - 2469-9950
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: 'Diagrammatic Monte Carlo for electronic correlation in molecules: High-order
  many-body perturbation theory with low scaling'
type: journal_article
user_id: 317138e5-6ab7-11ef-aa6d-ffef3953e345
volume: 108
year: '2023'
...