TITLE

Optimized effective potential method for individual low-lying excited states

AUTHOR(S)
Glushkov, V. N.; Levy, M.
PUB. DATE
May 2007
SOURCE
Journal of Chemical Physics;5/7/2007, Vol. 126 Issue 17, p174106
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
This paper presents an optimized effective potential (OEP) approach based on density functional theory (DFT) for individual excited states that implements a simple method of taking the necessary orthogonality constraints into account. The amended Kohn-Sham (KS) equations for orbitals of excited states having the same symmetry as the ground one are proposed. Using a variational principle with some orthogonality constraints, the OEP equations determining a local exchange potential for excited states are derived. Specifically, local potentials are derived whose KS determinants minimize the total energies and are simultaneously orthogonal to the determinants for states of lower energies. The parametrized form of an effective DFT potential expressed as a direct mapping of the external potential is used to simplify the OEP integral equations. A performance of the presented method is examined by exchange-only calculations of excited state energies for simple atoms and molecules.
ACCESSION #
27970938

 

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