Entwicklung und Implementierung moderner Dichtefunktionalmethoden zur Berechnung von Eigenschaften

New generations of position- and orbital-dependent exchange-correlation functionals in density functional theory based on real-space descriptions shall be developed and implemented into the ReSpect and Turbomole quantum-chemical programs. We aim towards more general and universal functionals than represented by the current state of the art, without extensive parameterization. The functionals should be applicable equally well for thermochemistry, kinetics, magnetic and electric properties as well as excitation spectra. The main routes of development are: a) further improvement of local mixing functions for local hybrid functionals and subsequent validation, b) efficient self-consistent implementation of local hybrid functionals for time-dependent DFT calculations of excitation spectra of large molecules, c) extension of Becke's real-space model for non-dynamical correlation into a computationally efficient self-consistent implementation.

DFG-Verfahren Schwerpunktprogramme

Teilprojekt zu SPP 1145:  Moderne und universelle first-principles-Methoden für Mehrelektronensysteme in Chemie und Physik