Document Type

Article

Publication Date

3-21-2012

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 theHohenberg-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.

Comments

© 2012 American Physical Society. This article is also available from the publisher at http://dx.doi.org/10.1103/PhysRevA.85.032517.

 
 

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