Non-orthogonal multi-Slater determinant expansions in auxiliary field quantum Monte Carlo

Landinez Borda, Edgar Josué; Gomez, John; Morales, Miguel A.

doi:10.1063/1.5049143

Title: Non-orthogonal multi-Slater determinant expansions in auxiliary field quantum Monte Carlo

Journal Article · Wed Feb 20 00:00:00 EST 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5049143· OSTI ID:1512621

Landinez Borda, Edgar Josué ^[1];

^[2]; Morales, Miguel A. ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Rice Univ., Houston, TX (United States). Applied Physics Program. Dept. of Chemistry

We investigate here the use of non-orthogonal multi-Slater determinant (NOMSD) expansions as trial wavefunctions in auxiliary field quantum Monte Carlo simulations of molecular systems. We show that NOMSD trial wavefunctions with as few as twenty determinants are sufficient in order to achieve chemical accuracy across most of the G1 molecular test set. We also show that NOMSD trial wavefunctions are useful for more challenging strongly correlated systems by computing relative energies along the isomerization path of the [Cu₂O₂]²⁺ molecule. Our results for [Cu₂O₂]²⁺ compare favorably with other accurate quantum many-body methods, including density matrix renormalization group and completely renormalized coupled cluster methods.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Rice Univ., Houston, TX (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); LLNL Laboratory Directed Research and Development (LDRD) Program; National Science Foundation (NSF)

Grant/Contract Number:: AC52-07NA27344; DGE-1450681

OSTI ID:: 1512621

Report Number(s):: LLNL-JRNL-745447; 900954

Journal Information:: Journal of Chemical Physics, Vol. 150, Issue 7; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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Cited by: 23 works

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Title: Non-orthogonal multi-Slater determinant expansions in auxiliary field quantum Monte Carlo

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