PROJECTS

Development and implementation of modern density functional methods for property calculations

PRINCIPAL INVESTIGATOR

Prof. Dr. Martin Kaupp Universität Würzburg Anorganische Chemie Am Hubland D-97074 Würzburg (+49) 931-888-5281 (+49) 931-888-7135 kaupp@mail.uni-wuerzburg.de

TOGETHER WITH

ABSTRACT

Existing density functional methods will be improved, and new methods will be developed and implemented into the quantum chemical program package ReSpect. The major focus is the accurate and efficient calculation of magnetic properties of many- electron systems, but the methods should be applicable also to many other problems. The main developments planned are: (a) implementation of Görlings local Hartree-Fock method for exact exchange, its combination with GGA and meta-GGA exchange-correlation functionals to the first true hybrid functionals, and subsequent validation for calculations of magnetic properties; (b) first self-consistent implementation of the Becke-Roussel meta-GGA functional and of a current density functional based on it, and its validation in magnetic resonance parameter calculations; (c) first steps in deriving model exchange-correlation potentials based on accurate spin density distributions.