Method specific Cholesky decomposition : Coulomb and exchange energies

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Method specific Cholesky decomposition : Coulomb and exchange energies

Mostrar información abreviada Boman, Linus Koch, Henrik Sánchez de Merás, Alfredo 2010-05-26T11:36:23Z 2010-05-26T11:36:23Z 2008
dc.language.iso en en
dc.relation en
dc.source BOMAN, Linus ; KOCH, Henrik ; SÁNCHEZ DE MERÁS, Alfredo. Method specific Cholesky decomposition: Coulomb and exchange energies. En: Journal of Chemical Physics, 2009, vol. 129 en
dc.subject Density functional theory ; Hadamard matrices ; Potential energy functions ; SCF calculations en
dc.title Method specific Cholesky decomposition : Coulomb and exchange energies en
dc.type info:eu-repo/semantics/article en
dc.type info:eu-repo/semantics/publishedVersion en
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.2988315 en
dc.description.abstractenglish We present a novel approach to the calculation of the Coulomb and exchange contributions to the total electronic energy in self consistent field and density functional theory. The numerical procedure is based on the Cholesky decomposition and involves decomposition of specific Hadamard product matrices that enter the energy expression. In this way, we determine an auxiliary basis and obtain a dramatic reduction in size as compared to the resolution of identity (RI) method. Although the auxiliary basis is determined from the energy expression, we have complete control of the errors in the gradient or Fock matrix. Another important advantage of this method specific Cholesky decomposition is that the exchange energy and Fock matrix can be evaluated with a linear scaling effort contrary to the RI method or standard Cholesky decomposition of the two-electron integral matrix. The methods presented show the same scaling properties as the so-called local density fitting methods, but with full error control. en
dc.description.private en
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