Demonstration of the Gunnarsson-Lundqvist theorem and the multiplicity of potentials for excited states

Yu Qi Li, Xiao Yin Pan, Biao Li, Viraht Sahni

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12 Scopus citations

Abstract

The Gunnarsson-Lundqvist (GL) theorem of density functional theory states that there is a one-to-one relationship between the density of the lowest nondegenerate excited state of a given symmetry and the external potential. As a consequence, knowledge of this excited state density determines the external potential uniquely. [The GL theorem is the equivalent for such excited states of the Hohenberg-Kohn (HK) theorem for nondegenerate ground states.] For other excited states, there is no equivalent of the GL or HK theorem. For these states, there thus exist multiple potentials that generate the excited-state density. We show, by example, the satisfaction that the GL theorem holds and the multiplicity of potentials for excited states.

Original languageEnglish
Article number032517
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume85
Issue number3
DOIs
StatePublished - 21 Mar 2012
Externally publishedYes

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