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Title: An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions

Abstract

We analyze the utility of Hartree-Fock (HF) trial wavefunctions in performing phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) on the uniform electron gas (UEG) model. The combination of ph-AFQMC with spin-restricted HF (RHF+ph-AFQMC) was found to be highly accurate and efficient for systems containing up to 114 electrons in 2109 orbitals, particularly for rs ≤ 2.0. Compared to spin-restricted coupled-cluster (RCC) methods, we discover that RHF+ph-AFQMC performs better than CC with singles, doubles, and triples (RCCSDT) and similarly to or slightly worse than CC with singles, doubles, triples, and quadruples (RCCSDTQ) for r s ≤ 3.0 in the 14-electron UEG model. With the 54-electron, we found RHF+ph-AFQMC to be nearly exact for r s ≤ 2.0 and pointed out potential biases in existing benchmarks. Encouraged by these results, we performed RHF+ph-AFQMC on the 114-electron UEG model for rs ≤ 2.0 and provided new benchmark data for future method development. We found that the UEG models with r s = 5.0 remain to be challenging for RHF+ph-AFQMC. Employing nonorthogonal configuration expansions or unrestricted HF states as trial wavefunctions was also found to be ineffective in the case of the 14-electron UEG model with r s = 5.0. We emphasize the need formore » a better trial wavefunction for ph-AFQMC in simulating strongly correlated systems. With the 54-electron and 114-electron UEG models, we stress the potential utility of RHF+ph-AFQMC for simulating dense solids.« less

Authors:
ORCiD logo [1];  [2];  [2]
  1. Univ. of California, Berkeley, CA (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1560434
Alternate Identifier(s):
OSTI ID: 1557341; OSTI ID: 1570416
Report Number(s):
LLNL-JRNL-772239
Journal ID: ISSN 0021-9606
Grant/Contract Number:  
AC05-00OR22725; AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 6; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Lee, Joonho, Malone, Fionn D., and Morales, Miguel A. An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions. United States: N. p., 2019. Web. doi:10.1063/1.5109572.
Lee, Joonho, Malone, Fionn D., & Morales, Miguel A. An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions. United States. doi:10.1063/1.5109572.
Lee, Joonho, Malone, Fionn D., and Morales, Miguel A. Wed . "An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions". United States. doi:10.1063/1.5109572.
@article{osti_1560434,
title = {An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions},
author = {Lee, Joonho and Malone, Fionn D. and Morales, Miguel A.},
abstractNote = {We analyze the utility of Hartree-Fock (HF) trial wavefunctions in performing phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) on the uniform electron gas (UEG) model. The combination of ph-AFQMC with spin-restricted HF (RHF+ph-AFQMC) was found to be highly accurate and efficient for systems containing up to 114 electrons in 2109 orbitals, particularly for rs ≤ 2.0. Compared to spin-restricted coupled-cluster (RCC) methods, we discover that RHF+ph-AFQMC performs better than CC with singles, doubles, and triples (RCCSDT) and similarly to or slightly worse than CC with singles, doubles, triples, and quadruples (RCCSDTQ) for rs ≤ 3.0 in the 14-electron UEG model. With the 54-electron, we found RHF+ph-AFQMC to be nearly exact for rs ≤ 2.0 and pointed out potential biases in existing benchmarks. Encouraged by these results, we performed RHF+ph-AFQMC on the 114-electron UEG model for rs ≤ 2.0 and provided new benchmark data for future method development. We found that the UEG models with rs = 5.0 remain to be challenging for RHF+ph-AFQMC. Employing nonorthogonal configuration expansions or unrestricted HF states as trial wavefunctions was also found to be ineffective in the case of the 14-electron UEG model with rs = 5.0. We emphasize the need for a better trial wavefunction for ph-AFQMC in simulating strongly correlated systems. With the 54-electron and 114-electron UEG models, we stress the potential utility of RHF+ph-AFQMC for simulating dense solids.},
doi = {10.1063/1.5109572},
journal = {Journal of Chemical Physics},
number = 6,
volume = 151,
place = {United States},
year = {2019},
month = {8}
}

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