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• W3104579120 abstract "We present a perturbative correction within initiator full configuration interaction quantum Monte Carlo (i-FCIQMC). In the existing i-FCIQMC algorithm, a significant number of spawned walkers are discarded due to the initiator criteria. Here we show that these discarded walkers have a form that allows the calculation of a second-order Epstein-Nesbet correction, which may be accumulated in a trivial and inexpensive manner, yet substantially improves i-FCIQMC results. The correction is applied to the Hubbard model and the uniform electron gas and molecular systems." @default.
• W3104579120 created "2020-11-23" @default.
• W3104579120 creator A5014444076 @default.
• W3104579120 date "2018-06-08" @default.
• W3104579120 modified "2023-09-24" @default.
• W3104579120 title "Communication: An efficient and accurate perturbative correction to initiator full configuration interaction quantum Monte Carlo" @default.
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• W3104579120 doi "https://doi.org/10.1063/1.5037923" @default.
• W3104579120 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29907047" @default.
• W3104579120 hasPublicationYear "2018" @default.
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