Density Functional Theory of Coulombic Excited States Based on Nodal Variational Principle

The density functional theory developed earlier for Coulombic excited states is reconsidered using the nodal variational principle. It is much easier to solve the Kohn–Sham equations, because only the correct number of nodes of the orbitals should be insured instead of the orthogonality.

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Bibliographic Details
Published in:Computation 2021-08, Vol.9 (8), p.93
Main Author: Nagy, Ágnes
Format: Article
Language:English
Subjects:
Coulomb systems
Density functional theory
Energy
Excitation
excited states
nodal variational principle
Orthogonality
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Description
Summary:The density functional theory developed earlier for Coulombic excited states is reconsidered using the nodal variational principle. It is much easier to solve the Kohn–Sham equations, because only the correct number of nodes of the orbitals should be insured instead of the orthogonality.
ISSN:2079-3197
2079-3197
DOI:10.3390/computation9080093