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Computation 2016, 4(3), 28; doi:10.3390/computation4030028

Highly Excited States from a Time Independent Density Functional Method

1
Department of Physics, Electronics and Computer Systems, Oles Honchar Dnepropetrovsk National University, av. Yu.Gagarin 72, Dnipropetrovsk 49010, Ukraine
2
Department of Chemistry, Duke University, Durham, NC 27708, USA
3
Department of Physics, North Carolina A&T State University, Greensboro, NC 27411, USA
4
Department of Chemistry, Tulane University, New Orleans, LA 70118, USA
*
Author to whom correspondence should be addressed.
Academic Editors: Karlheinz Schwarz and Agnes Nagy
Received: 31 May 2016 / Revised: 29 July 2016 / Accepted: 1 August 2016 / Published: 5 August 2016
View Full-Text   |   Download PDF [237 KB, uploaded 5 August 2016]

Abstract

A constrained optimized effective potential (COEP) methodology proposed earlier by us for singly low-lying excited states is extended to highly excited states having the same spatial and spin symmetry. Basic tenets of time independent density functional theory and its COEP implementation for excited states are briefly reviewed. The amended Kohn–Sham-like equations for excited state orbitals and their specific features for highly excited states are discussed. The accuracy of the method is demonstrated using exchange-only calculations for highly excited states of the He and Li atoms. View Full-Text
Keywords: excited state; orthogonality constraints; optimized effective potential excited state; orthogonality constraints; optimized effective potential
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Glushkov, V.; Levy, M. Highly Excited States from a Time Independent Density Functional Method. Computation 2016, 4, 28.

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