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A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities

Abstract : We study beryllium dihydride (BeH 2) and acetylene (C 2 H 2) molecules using real-space diffusion Monte Carlo (DMC) method. The molecules serve as perhaps the simplest prototypes that illustrate the difficulties with biases in the fixednode DMC calculations that might appear with the use of effective core potentials (ECPs) or other nonlocal operators. This is especially relevant for the recently introduced correlation consistent ECPs (ccECPs) for 2s2p elements. Corresponding ccECPs exhibit deeper potential functions due to higher fidelity to all-electron counterparts, which could lead to larger local energy fluctuations. We point out that the difficulties stem from issues that are straightforward to address by upgrades of basis sets, use of T-moves for nonlocal terms, inclusion of a few configurations into the trial function and similar. The resulting accuracy corresponds to the ccECP target (chemical accuracy) and it is in consistent agreement with independent correlated calculations. Further possibilities for upgrading the reliability of the DMC algorithm and considerations for better adapted and more robust Jastrow factors are discussed as well.
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https://hal.archives-ouvertes.fr/hal-03354453
Contributor : Anthony Scemama Connect in order to contact the contributor
Submitted on : Saturday, September 25, 2021 - 9:36:17 AM
Last modification on : Tuesday, January 4, 2022 - 6:28:45 AM

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Haihan Zhou, Anthony Scemama, Guangming Wang, Abdulgani Annaberdiyev, Benjamin Kincaid, et al.. A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities. Chemical Physics, Elsevier, 2022, 554, pp.111402. ⟨10.1016/j.chemphys.2021.111402⟩. ⟨hal-03354453⟩

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