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

Lee, Joonho; Malone, Fionn D.; Morales, Miguel A.

doi:10.1063/1.5109572

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

Journal Article · 14 August 2019 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5109572 · OSTI ID:1560434

^[1]; Malone, Fionn D. ^[2]; Morales, Miguel A. ^[2]

Univ. of California, Berkeley, CA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

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 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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1560434

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 6 Vol. 151; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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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

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