Scheme for adding electron-nucleus cusps to Gaussian orbitals
Computational Physics
2008-01-18 v1
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.
Cite
@article{arxiv.0801.2742,
title = {Scheme for adding electron-nucleus cusps to Gaussian orbitals},
author = {A. Ma and M. D. Towler and N. D. Drummond and R. J. Needs},
journal= {arXiv preprint arXiv:0801.2742},
year = {2008}
}