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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

12 Issues per year

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5-year IMPACT FACTOR: 1.144

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Volume 224, Issue 3-4


Density-Functional Theory with Orbital-Dependent Functionals: Exact-exchange Kohn-Sham and Density-Functional Response Methods

Andreas Görling / Andrey Ipatov / Andreas W. Götz / Andreas Heßelmann
Published Online: 2010-05-10 | DOI: https://doi.org/10.1524/zpch.2010.6108


Kohn-Sham methods with orbital-dependent exchange-correlation functionals, in particular exact-exchange methods, are discussed. The numerical stability of optimized-effective-potential methods to construct the exchange-correlation potential in the case of orbital-dependent energy functionals is considered. A numerically stable exact-exchange Kohn-Sham method is briefly presented. A new ansatz for time-dependent density-functional methods in the response regime is considered and an exact-exchange time-dependent density-functional method based on it is discussed and it is demonstrated that this methods is able to treat qualitatively correctly charge-transfer excitations.

Keywords: Density-functional Theory; Time-dependent Density-functional Theory; Orbital-dependent Functionals; Exact Exchange

About the article

* Correspondence address: Universität Erlangen, Lehrstuhl für Theoretische Chemie, Egerlandstraûe 3, 91058 Erlangen, Deutschland,

Published Online: 2010-05-10

Published in Print: 2010-04-01

Citation Information: Zeitschrift für Physikalische Chemie, Volume 224, Issue 3-4, Pages 325–342, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2010.6108.

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