Inhomogeneous random-phase approximation and many-electron trial wave functions

R. Gaudoin, M. Nekovee, W. M. C. Foulkes, R. J. Needs, and G. Rajagopal
Phys. Rev. B 63, 115115 – Published 2 March 2001
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Abstract

The long-range electronic correlations in a uniform electron gas may be deduced from the random-phase approximation (RPA) of Bohm and Pines [Phys. Rev. 92, 609 (1953)]. Here we generalize the RPA to nonuniform systems and use it to derive many-electron Slater-Jastrow trial wave functions for quantum Monte Carlo simulations. The RPA theory fixes the long-range behavior of the inhomogeneous two-body terms in the Jastrow factor and provides an accurate analytic expression for the one-body terms. It also explains the success of Slater-Jastrow trial functions containing determinants of Hartree-Fock or density-functional orbitals, even though these theories do not include Jastrow factors. After adjusting the RPA Jastrow factor to incorporate the known short-range behavior, we test it using variational Monte Carlo simulations. In the small inhomogeneous electron gas system we consider, the analytic RPA-based Jastrow factor slightly outperforms the standard numerically optimized form. The inhomogeneous RPA theory therefore enables us to reduce or even avoid the costly numerical optimization process.

  • Received 16 February 2000

DOI:https://doi.org/10.1103/PhysRevB.63.115115

©2001 American Physical Society

Authors & Affiliations

R. Gaudoin, M. Nekovee*, and W. M. C. Foulkes

  • Condensed Matter Theory Group, Blackett Laboratory, Imperial College of Science, Technology and Medicine, Prince Consort Road, London SW7 2BZ, England

R. J. Needs and G. Rajagopal

  • Theory of Condensed Matter Group, Cavendish Laboratory, Cambridge University, Madingley Road, Cambridge CB3 0HE, England

  • *Present address: Center for Computational Science, Department of Chemistry, Queen Mary and Westfield College, Mile End Road, London E1 4NS, England.

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Vol. 63, Iss. 11 — 15 March 2001

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