Inhomogeneous random-phase approximation and many-electron trial wave functions
File(s)inhomogeneous_rpa.pdf (412.34 KB)
Accepted version
Author(s)
Gaudoin, R
Nekovee, M
Foulkes, WMC
Needs, RJ
Rajagopal, G
Type
Journal Article
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.
Date Issued
2001-03-02
Citation
Phys. Rev. B, 2001, 63 (11)
ISSN
1098-0121
Publisher
American Physical Society
Journal / Book Title
Phys. Rev. B
Volume
63
Issue
11
Copyright Statement
© 2001 The American Physical Society
Description
17/09/13 meb. accepted version uploaded, Ok to add.
Identifier
115115
Subjects
QUANTUM MONTE-CARLO
NONLOCAL PSEUDOPOTENTIAL APPROACH
BODY SIMULATIONS
SYSTEMS
SOLIDS
DIAMOND
SILICON
ENERGY
STATE
ATOMS
Publication Status
Published
Article Number
115115