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

Abstract

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.

Authors:
 [1];  [2];  [3];  [2];  [2];  [4]
  1. Univ. Pierre et Marie Curie, Paris (France); Univ. Grenoble Alpes, Grenoble (France); Institut Laue-Langevin, Grenoble Cedex (France)
  2. Univ. of Illinois Urbana-Champaign, Urbana, IL (United States)
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  4. Univ. of L'Aquila, L'Aquila (Italy)
Publication Date:
Research Org.:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Univ. of Illinois at Urbana-Champaign, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Italian Institute of Technology (IIT); National Science Foundation (NSF)
OSTI Identifier:
1368000
Alternate Identifier(s):
OSTI ID: 1261702; OSTI ID: 1358609
Report Number(s):
LLNL-JRNL-687062
Journal ID: ISSN 2469-9950; PRBMDO
Grant/Contract Number:  
AC52-07NA27344; NA0001789; 259 SIMBEDD; NA0002911
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 3; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 97 MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; 08 HYDROGEN

Citation Formats

Holzmann, Markus, Clay, III, Raymond C., Morales, Miguel A., Tubman, Norm M., Ceperley, David M., and Pierleoni, Carlo. Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.94.035126.
Holzmann, Markus, Clay, III, Raymond C., Morales, Miguel A., Tubman, Norm M., Ceperley, David M., & Pierleoni, Carlo. Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids. United States. https://doi.org/10.1103/PhysRevB.94.035126
Holzmann, Markus, Clay, III, Raymond C., Morales, Miguel A., Tubman, Norm M., Ceperley, David M., and Pierleoni, Carlo. 2016. "Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids". United States. https://doi.org/10.1103/PhysRevB.94.035126. https://www.osti.gov/servlets/purl/1368000.
@article{osti_1368000,
title = {Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids},
author = {Holzmann, Markus and Clay, III, Raymond C. and Morales, Miguel A. and Tubman, Norm M. and Ceperley, David M. and Pierleoni, Carlo},
abstractNote = {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.},
doi = {10.1103/PhysRevB.94.035126},
url = {https://www.osti.gov/biblio/1368000}, journal = {Physical Review B},
issn = {2469-9950},
number = 3,
volume = 94,
place = {United States},
year = {Tue Jul 12 00:00:00 EDT 2016},
month = {Tue Jul 12 00:00:00 EDT 2016}
}

Journal Article:

Citation Metrics:
Cited by: 64 works
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Works referencing / citing this record:

Benchmarking vdW-DF first-principles predictions against Coupled Electron-Ion Monte Carlo for high-pressure liquid hydrogen
journal, February 2019


Communication: Finite size correction in periodic coupled cluster theory calculations of solids
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Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy
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Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo
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Quantitative estimation of localization errors of 3 d transition metal pseudopotentials in diffusion Monte Carlo
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Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide
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An optimized twist angle to find the twist-averaged correlation energy applied to the uniform electron gas
journal, May 2019


Path integral Monte Carlo simulation of degenerate electrons: Permutation-cycle properties
journal, July 2019


Variational and diffusion quantum Monte Carlo calculations with the CASINO code
journal, April 2020


Liquid–liquid phase transition in hydrogen by coupled electron–ion Monte Carlo simulations
journal, April 2016


Correlation energies of the high-density spin-polarized electron gas to meV accuracy
text, January 2018