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Generalized local-density approximation and one-dimensional finite uniform electron gases

Loos, Pierre-Francois

Description

We explicitly build a generalized local-density approximation (GLDA) correlation functional based on one-dimensional uniform electron gases (UEGs). The fundamental parameters of the GLDA - a generalization of the widely known local-density approximation used in density-functional theory - are the electronic density ρ and a two-electron local parameter called the hole curvature η. The UEGs considered in this study are finite versions of the conventional infinite homogeneous electron gas and...[Show more]

dc.contributor.authorLoos, Pierre-Francois
dc.date.accessioned2015-12-13T22:17:06Z
dc.identifier.issn1094-1622
dc.identifier.urihttp://hdl.handle.net/1885/70991
dc.description.abstractWe explicitly build a generalized local-density approximation (GLDA) correlation functional based on one-dimensional uniform electron gases (UEGs). The fundamental parameters of the GLDA - a generalization of the widely known local-density approximation used in density-functional theory - are the electronic density ρ and a two-electron local parameter called the hole curvature η. The UEGs considered in this study are finite versions of the conventional infinite homogeneous electron gas and consist of n electrons on an infinitely thin wire with periodic boundary conditions. We perform a comprehensive study of these finite UEGs at high, intermediate, and low densities using perturbation theory and quantum Monte Carlo calculations. We show that the present GLDA functional yields accurate estimates of the correlation energy for both weakly and strongly correlated one-dimensional systems and can be easily generalized to higher-dimensional systems.
dc.publisherAmerican Physical Society
dc.rightsAuthor/s retain copyright
dc.sourcePhysical Review A - Atomic, Molecular, and Optical Physics
dc.titleGeneralized local-density approximation and one-dimensional finite uniform electron gases
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume89
dc.date.issued2014
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationU3488905xPUB2503
local.type.statusPublished Version
local.contributor.affiliationLoos, Pierre-Francois, College of Physical and Mathematical Sciences, ANU
local.bibliographicCitation.startpage052523/1
local.bibliographicCitation.lastpage8
local.identifier.doi10.1103/PhysRevA.89.052523
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
dc.date.updated2015-12-11T07:30:49Z
local.identifier.scopusID2-s2.0-84902105407
local.identifier.thomsonID000338036000008
dcterms.accessRightsOpen Access
CollectionsANU Research Publications

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