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Diffusion Monte Carlo with range-separated DFT/CIPSI trial wave functions

Authors: Scemama, Anthony; Giner, Emmanuel; Benali, Anouar; Loos, Pierre-Francois; Caffarel, Michel;

Diffusion Monte Carlo with range-separated DFT/CIPSI trial wave functions

Abstract

Range-separated DFT was implemented within selected configuration interaction (sCI).[1] The PBE density functional is used for the short-range correlation, and CIPSI is used for the long-range. The introduction of DFT for short range correlation has multiple benefits for QMC simulations. First, it reduces significantly the size of the CI expansion by several orders of magnitude. Secondly, it mimics the effect of a short-range correlation factor such as the Jastrow factor used in QMC simulations, leading to a significant improvement of the nodal surfaces, and energy differences. The implementation was made in the open source program Quantum Package,[2] which is already interfaced with interfaced with several QMC codes. --- [1] doi:10.1063/1.5082638 [2] doi:10.1021/acs.jctc.9b00176

Country
France
Keywords

[CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, CIPSI, QMC

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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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