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Title: Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide

Abstract

Auxiliary-field quantum Monte Carlo (AFQMC) has repeatedly shown itself as one of the most accurate quantum many-body methods, capable of simulating both real and model systems. In this work, we investigate the application of AFQMC to realistic strongly correlated materials in periodic Gaussian basis sets. Using nickel oxide (NiO) as an example, we investigate the importance of finite size effects and basis set errors on the structural properties of the correlated solid. We propose benchmark calculations for NiO and compare our results to both experimental measurements and existing theoretical methods.

Authors:
ORCiD logo [1];  [1];  [1]
  1. Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1512639
Alternate Identifier(s):
OSTI ID: 1478444
Report Number(s):
LLNL-JRNL-752156
Journal ID: ISSN 0021-9606; 936048
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 149; Journal Issue: 16; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Zhang, Shuai, Malone, Fionn D., and Morales, Miguel A.. Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide. United States: N. p., 2018. Web. doi:10.1063/1.5040900.
Zhang, Shuai, Malone, Fionn D., & Morales, Miguel A.. Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide. United States. doi:10.1063/1.5040900.
Zhang, Shuai, Malone, Fionn D., and Morales, Miguel A.. Mon . "Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide". United States. doi:10.1063/1.5040900.
@article{osti_1512639,
title = {Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide},
author = {Zhang, Shuai and Malone, Fionn D. and Morales, Miguel A.},
abstractNote = {Auxiliary-field quantum Monte Carlo (AFQMC) has repeatedly shown itself as one of the most accurate quantum many-body methods, capable of simulating both real and model systems. In this work, we investigate the application of AFQMC to realistic strongly correlated materials in periodic Gaussian basis sets. Using nickel oxide (NiO) as an example, we investigate the importance of finite size effects and basis set errors on the structural properties of the correlated solid. We propose benchmark calculations for NiO and compare our results to both experimental measurements and existing theoretical methods.},
doi = {10.1063/1.5040900},
journal = {Journal of Chemical Physics},
number = 16,
volume = 149,
place = {United States},
year = {2018},
month = {10}
}

Journal Article:
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Works referenced in this record:

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