Many-Electron Trial Wave Functions for Inhomogeneous Solids

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dc.creatorGaudoin, R.
dc.creatorNekovee, M.
dc.creatorFoulkes, W. M. C.
dc.creatorNeeds, R. J.
dc.creatorRajagopal, G.
dc.date2000-05-18
dc.date.accessioned2026-07-07T02:37:40Z
dc.date.available2026-07-07T02:37:40Z
dc.descriptionQuantum Monte Carlo simulations of interacting electrons in solids often use Slater-Jastrow trial wave functions with Jastrow factors containing one- and two-body terms. In uniform systems the long-range behavior of the two-body term may be deduced from the random-phase approximation (RPA) of Bohm and Pines. Here we generalize the RPA to nonuniform systems. This gives the long-range behavior of the inhomogeneous two-body correlation term and provides an accurate analytic expression for the one-body term. It also explains why Slater-Jastrow trial wave functions incorporating determinants of Hartree-Fock or density-functional orbitals are close to optimal even in the presence of an RPA Jastrow factor. After adjusting the inhomogeneous RPA Jastrow factor to incorporate the known short-range behavior, we test it using variational Monte Carlo calculations. We find that the most important aspect of the two-body term is the short-range behavior due to electron-electron scattering, although the long-range behavior described by the RPA should become more important at high densities.
dc.description51 pages, 7 figures, 4 tables
dc.identifierhttps://arxiv.org/abs/cond-mat/0005305
dc.identifierhttp://arxiv.org/abs/cond-mat/0005305
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/16379
dc.subjectMaterials Science
dc.subjectStrongly Correlated Electrons
dc.titleMany-Electron Trial Wave Functions for Inhomogeneous Solids
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