Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids

Holzmann, Markus; Clay, III, Raymond C.; Morales, Miguel A.; Tubman, Norm M.; Ceperley, David M.; Pierleoni, Carlo

doi:10.1103/PhysRevB.94.035126

Title: Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids

Journal Article · Tue Jul 12 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.035126· OSTI ID:1368000

Holzmann, Markus ^[1]; Clay, III, Raymond C. ^[2]; Morales, Miguel A. ^[3]; Tubman, Norm M. ^[2]; Ceperley, David M. ^[2]; Pierleoni, Carlo ^[4]

Univ. Pierre et Marie Curie, Paris (France); Univ. Grenoble Alpes, Grenoble (France); Institut Laue-Langevin, Grenoble Cedex (France)
Univ. of Illinois Urbana-Champaign, Urbana, IL (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of L'Aquila, L'Aquila (Italy)

we give a general description of the theory of finite size extrapolations of energies of quantum systems to the thermodynamic limit based on one- and two-body correlation functions.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Univ. of Illinois at Urbana-Champaign, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Italian Institute of Technology (IIT); National Science Foundation (NSF)

Grant/Contract Number:: AC52-07NA27344; NA0001789; 259 SIMBEDD; NA0002911

OSTI ID:: 1368000

Alternate ID(s):: OSTI ID: 1261702; OSTI ID: 1358609

Report Number(s):: LLNL-JRNL-687062; PRBMDO

Journal Information:: Physical Review B, Vol. 94, Issue 3; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 64 works

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