Scheme for adding electron-nucleus cusps to Gaussian orbitals

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dc.creatorMa, A.
dc.creatorTowler, M. D.
dc.creatorDrummond, N. D.
dc.creatorNeeds, R. J.
dc.date2008-01-17
dc.date.accessioned2026-07-07T08:55:04Z
dc.date.available2026-07-07T08:55:04Z
dc.descriptionA simple scheme is described for introducing the correct cusps at nuclei into orbitals obtained from Gaussian basis set electronic structure calculations. The scheme is tested with all-electron variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods for the Ne atom, the H2 molecule, and 55 molecules from a standard benchmark set. It greatly reduces the variance of the local energy in all cases and slightly improves the variational energy. This scheme yields a general improvement in the efficiency of all-electron VMC and DMC calculations using Gaussian basis sets.
dc.identifierhttps://arxiv.org/abs/0801.2742
dc.identifierhttp://arxiv.org/abs/0801.2742
dc.identifierA. Ma et al., J. Chem. Phys. 122, 224322 (2005)
dc.identifierdoi:10.1063/1.1940588
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/146161
dc.subjectComputational Physics
dc.titleScheme for adding electron-nucleus cusps to Gaussian orbitals
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