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All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe

Ma, A. and Drummond, Neil and Towler, M. D. and Needs, R. J. (2005) All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe. Physical Review E, 71 (6). ISSN 1539-3755

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    Abstract

    We report all-electron variational and diffusion quantum Monte Carlo (VMC and DMC) calculations for the noble gas atoms He, Ne, Ar, Kr, and Xe. The calculations were performed using Slater-Jastrow wave functions with Hartree-Fock single-particle orbitals. The quality of both the optimized Jastrow factors and the nodal surfaces of the wave functions declines with increasing atomic number Z, but the DMC calculations are tractable and well behaved in all cases. We discuss the scaling of the computational cost of DMC calculations with Z.

    Item Type: Article
    Journal or Publication Title: Physical Review E
    Additional Information: © 2005 The American Physical Society
    Subjects: Q Science > QC Physics
    Departments: Faculty of Science and Technology > Physics
    ID Code: 55613
    Deposited By: ep_importer_pure
    Deposited On: 10 Jul 2012 09:47
    Refereed?: Yes
    Published?: Published
    Last Modified: 09 Apr 2014 23:45
    Identification Number:
    URI: http://eprints.lancs.ac.uk/id/eprint/55613

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