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Journal of Chemical Physics / Volume 124 / Issue 22 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 124, 224104 (2006); http://dx.doi.org/10.1063/1.2204600 (6 pages)

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

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

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(Received 7 February 2006; accepted 19 April 2006; published online 12 June 2006)

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

Article Outline

  1. INTRODUCTION
  2. QMC METHODS
  3. TRIAL WAVE FUNCTIONS
    1. Basic Slater-Jastrow wave function with HF orbitals
    2. Modification of the HF orbitals
    3. Backflow correlations
  4. INVESTIGATIONS OF TIME-STEP ERRORS
  5. ENERGIES OF Ne AND Ne+
  6. CONCLUSIONS

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)JCPSA6000131000014149901000001

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KEYWORDS and PACS

Keywords

neon, positive ions, Monte Carlo methods, variational techniques, diffusion, pseudopotential methods, ground states, wave functions, HF calculations, orbital calculations, ionisation potential

PACS

  • 31.15.xr

    Self-consistent-field methods

  • 31.15.xt

    Variational techniques

  • 31.15.ve

    Electron correlation calculations for atoms and ions: ground state

  • 33.15.Ry

    Ionization potentials, electron affinities, molecular core binding energy

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.2204600

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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