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 twobody correlation functions.
 Authors:

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 Univ. Pierre et Marie Curie, Paris (France); Univ. of Grenoble Alpes (France); Inst. LaueLangevin (ILL), Grenoble (France)
 Univ. of Illinois, UrbanaChampaign, IL (United States)
 Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
 Univ. of L'Aquila (Italy). Dept. of Physical and Chemical Sciences
 Publication Date:
 Report Number(s):
 LLNLJRNL687062
Journal ID: ISSN 24699950; PRBMDO
 Grant/Contract Number:
 NA0002911; AC5207NA27344; NA0001789; 259 SIMBEDD
 Type:
 Accepted Manuscript
 Journal Name:
 Physical Review B
 Additional Journal Information:
 Journal Volume: 94; Journal Issue: 3; Journal ID: ISSN 24699950
 Publisher:
 American Physical Society (APS)
 Research Org:
 Univ. of Illinois, UrbanaChampaign, IL (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
 Sponsoring Org:
 USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC22); 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 twobody 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 opensource software project for quantum simulations of materials
journal, September 2009
journal, September 2009
 Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
 Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502