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• W3177544018 abstract "We explore different ways of incorporating accurate trial wave functions into free projection auxiliary-field quantum Monte Carlo (fp-AFQMC). States employed include coupled-cluster singles and doubles, multi-Slater, and symmetry-projected mean-field wave functions. We adapt a recently proposed fast multi-Slater local energy evaluation algorithm for fp-AFQMC, making the use of long expansions from selected configuration interaction methods feasible. We demonstrate how these wave functions serve to mitigate the sign problem and accelerate convergence in quantum chemical problems, allowing the application of fp-AFQMC to systems of substantial sizes. Our calculations on the widely studied model Cu2O22+ system show that many previously reported isomerization energies differ substantially from the near-exact fp-AFQMC value." @default.
• W3177544018 created "2021-07-19" @default.
• W3177544018 creator A5053213854 @default.
• W3177544018 creator A5081931409 @default.
• W3177544018 date "2021-07-07" @default.
• W3177544018 modified "2023-10-18" @default.
• W3177544018 title "Taming the Sign Problem in Auxiliary-Field Quantum Monte Carlo Using Accurate Wave Functions" @default.
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• W3177544018 doi "https://doi.org/10.1021/acs.jctc.1c00371" @default.
• W3177544018 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34232637" @default.
• W3177544018 hasPublicationYear "2021" @default.
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