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

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. of Grenoble Alpes (France); Inst. Laue-Langevin (ILL), Grenoble (France)
  2. Univ. of Illinois, Urbana-Champaign, IL (United States)
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  4. Univ. of L'Aquila (Italy). Dept. of Physical and Chemical Sciences
Publication Date:
Report Number(s):
LLNL-JRNL-687062
Journal ID: ISSN 2469-9950; PRBMDO
Grant/Contract Number:
NA0002911; AC52-07NA27344; NA0001789; 259 SIMBEDD
Type:
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)
Research Org:
Univ. of Illinois, Urbana-Champaign, IL (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF); Italian Institute of Technology (IIT)
Country of Publication:
United States
Language:
English
Subject:
08 HYDROGEN; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 97 MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
OSTI Identifier:
1368000
Alternate Identifier(s):
OSTI ID: 1261702; OSTI ID: 1358609

Holzmann, Markus, Clay, 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., Web. doi:10.1103/PhysRevB.94.035126.
Holzmann, Markus, Clay, 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. doi:10.1103/PhysRevB.94.035126.
Holzmann, Markus, Clay, 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. doi: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, 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},
journal = {Physical Review B},
number = 3,
volume = 94,
place = {United States},
year = {2016},
month = {7}
}

Works referenced in this record:

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502