PROJECTS

Entwicklung und Implementierung moderner Dichtefunktionalmethoden
zur Berechnung von Eigenschaften

PRINCIPAL INVESTIGATOR

Prof. Dr. Martin Kaupp Julius-Maximilians-Universität Würzburg Institut für Anorganische Chemie Am Hubland 97074 Würzburg Germany 0931/8885281 0931/8887135 kaupp@mail.uni-wuerzburg.de www: Homepage

PROJECT RESEARCH ASSISTANT

ABSTRACT

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 nondynamical correlation into a computationally efficient self-consistent implementation.