Matches in SemOpenAlex for { <https://semopenalex.org/work/W3155979002> ?p ?o ?g. }
- W3155979002 abstract "We explore different ways of incorporating accurate trial wave functions into free projection auxiliary field quantum Monte Carlo (fp-AFQMC). Trial 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 trial 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 $text{Cu}_2text{O}_2^{2+}$ model system show that many previously reported isomerization energies differ substantially from the near-exact fp-AFQMC value." @default.
- W3155979002 created "2021-04-26" @default.
- W3155979002 creator A5053213854 @default.
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- W3155979002 date "2021-04-14" @default.
- W3155979002 modified "2023-09-27" @default.
- W3155979002 title "Taming the sign problem in auxiliary field quantum Monte Carlo using accurate trial wave functions" @default.
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