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Quantum Monte Carlo study of the Ne atom and the Ne+ ion

Drummond, Neil and Lopez Rios, P. and Ma, A. and Trail, J. R. and Spink, G. G. and Towler, M. D. and Needs, R. J. (2006) Quantum Monte Carlo study of the Ne atom and the Ne+ ion. Journal of Chemical Physics, 124 (22).

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Abstract

We report all-electron and pseudopotential calculations of the ground-state energies of the neutral Ne atom and the Ne+ ion using the variational and diffusion quantum Monte Carlo (DMC) methods. We investigate different levels of Slater-Jastrow trial wave function: (i) using Hartree-Fock orbitals, (ii) using orbitals optimized within a Monte Carlo procedure in the presence of a Jastrow factor, and (iii) including backflow correlations in the wave function. Small reductions in the total energy are obtained by optimizing the orbitals, while more significant reductions are obtained by incorporating backflow correlations. We study the finite-time-step and fixed-node biases in the DMC energy and show that there is a strong tendency for these errors to cancel when the first ionization potential (IP) is calculated. DMC gives highly accurate values for the IP of Ne at all the levels of trial wave function that we have considered.

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: 55607
Deposited By: ep_importer_pure
Deposited On: 10 Jul 2012 09:29
Refereed?: Yes
Published?: Published
Last Modified: 09 Apr 2014 23:45
Identification Number:
URI: http://eprints.lancs.ac.uk/id/eprint/55607

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