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Scheme for adding electron–nucleus cusps to Gaussian orbitals

Ma, A. and Towler, M. D. and Drummond, Neil and Needs, R. J. (2005) Scheme for adding electron–nucleus cusps to Gaussian orbitals. Journal of Chemical Physics, 122 (22).

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Abstract

A 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.

Item Type: Article
Journal or Publication Title: Journal of Chemical Physics
Subjects: Q Science > QC Physics
Departments: Faculty of Science and Technology > Physics
ID Code: 55612
Deposited By: ep_importer_pure
Deposited On: 10 Jul 2012 09:40
Refereed?: Yes
Published?: Published
Last Modified: 09 Apr 2014 23:45
Identification Number:
URI: http://eprints.lancs.ac.uk/id/eprint/55612

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