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

J. Chem. Phys. 124, 224104 (2006); doi:10.1063/1.2204600

Published 12 June 2006 | See: Erratum

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N. D. Drummond, P. López Ríos, A. Ma, J. R. Trail, G. G. Spink, M. D. Towler, and R. J. Needs
Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom
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. ©2006 American Institute of Physics
History: Received 7 February 2006; accepted 19 April 2006; published 12 June 2006
Permalink: http://link.aip.org/link/?JCPSA6/124/224104/1
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ERRATUM

  1. Erratum: “Quantum Monte Carlo study of the Ne atom and the Ne+ ion” [J. Chem. Phys. 124, 224104 (2006)]
    N. D. Drummond et al.
    J. Chem. Phys. 131, 149901 (2009)

KEYWORDS and PACS

Keywords
PACS
  • 31.15.Ne
    Self-consistent-field methods (atoms and molecules)
  • 31.15.Pf
    Variational techniques (atoms and molecules)
  • 31.25.Eb
    Electron-correlation calculations for atoms and ions: ground state
  • 33.15.Ry
    Molecular ionization potentials, electron affinities, molecular core binding energy
  • YEAR: 2006

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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