Explicit Particle-number Dependence in Density Functional Theory

Explicit Particle-number Dependence in Density Functional Theory

With rare exceptions, explicit particle number dependence (Ne-dependence) in approximate density functionals is viewed as a serious deficiency because of apparent size-consistency issues. In contrast, there are multiple manifestations of explicit Ne-dependence in density functional bounds (including the Gázquez-Robles kinetic energy bound), constraints, and approximations. We argue that these constitute inescapable motivation for exploring Ne-dependent approximate functionals. Doing so would be consistent with a mostly-ignored result of Lieb about properties of the universal functional.

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Main Authors: Trickey,Samuel B., Vela,Alberto
Format: Digital revista
Language:English
Published: Sociedad Química de México A.C. 2013
Online Access:http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1870-249X2013000200006
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spelling oai:scielo:S1870-249X20130002000062014-05-14Explicit Particle-number Dependence in Density Functional TheoryTrickey,Samuel B.Vela,Alberto Density functional theory Hohenberg-Kohn theory Kohn-Sham theory particle number dependence size-consistency With rare exceptions, explicit particle number dependence (Ne-dependence) in approximate density functionals is viewed as a serious deficiency because of apparent size-consistency issues. In contrast, there are multiple manifestations of explicit Ne-dependence in density functional bounds (including the Gázquez-Robles kinetic energy bound), constraints, and approximations. We argue that these constitute inescapable motivation for exploring Ne-dependent approximate functionals. Doing so would be consistent with a mostly-ignored result of Lieb about properties of the universal functional.info:eu-repo/semantics/openAccessSociedad Química de México A.C.Journal of the Mexican Chemical Society v.57 n.2 20132013-06-01info:eu-repo/semantics/articletext/htmlhttp://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1870-249X2013000200006en
institution SCIELO
collection OJS
country México
countrycode MX
component Revista
access En linea
databasecode rev-scielo-mx
tag revista
region America del Norte
libraryname SciELO
language English
format Digital
author Trickey,Samuel B.
Vela,Alberto
spellingShingle Trickey,Samuel B.
Vela,Alberto
Explicit Particle-number Dependence in Density Functional Theory
author_facet Trickey,Samuel B.
Vela,Alberto
author_sort Trickey,Samuel B.
title Explicit Particle-number Dependence in Density Functional Theory
title_short Explicit Particle-number Dependence in Density Functional Theory
title_full Explicit Particle-number Dependence in Density Functional Theory
title_fullStr Explicit Particle-number Dependence in Density Functional Theory
title_full_unstemmed Explicit Particle-number Dependence in Density Functional Theory
title_sort explicit particle-number dependence in density functional theory
description With rare exceptions, explicit particle number dependence (Ne-dependence) in approximate density functionals is viewed as a serious deficiency because of apparent size-consistency issues. In contrast, there are multiple manifestations of explicit Ne-dependence in density functional bounds (including the Gázquez-Robles kinetic energy bound), constraints, and approximations. We argue that these constitute inescapable motivation for exploring Ne-dependent approximate functionals. Doing so would be consistent with a mostly-ignored result of Lieb about properties of the universal functional.
publisher Sociedad Química de México A.C.
publishDate 2013
url http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1870-249X2013000200006
work_keys_str_mv AT trickeysamuelb explicitparticlenumberdependenceindensityfunctionaltheory
AT velaalberto explicitparticlenumberdependenceindensityfunctionaltheory
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