Accessible Requires Authentication Published by Oldenbourg Wissenschaftsverlag May 10, 2010

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

Andreas Görling, Andrey Ipatov, Andreas W. Götz and Andreas Heßelmann

Abstract

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.


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

Published Online: 2010-5-10
Published in Print: 2010-4-1

© by Oldenbourg Wissenschaftsverlag, Erlangen, Germany