Gorling A.,Lehrstuhl fur Theoretische Chemie |
Ipatov A.,Lehrstuhl fur Theoretische Chemie |
Gotz A.W.,Lehrstuhl fur Theoretische Chemie |
Hebelmann A.,Lehrstuhl fur Theoretische Chemie
Zeitschrift fur Physikalische Chemie | Year: 2010
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. © by Oldenbourg Wissenschaftsverlag, München.