PROJECTS

Coupling of density-functional and configuration-interaction-type methods

PRINCIPAL INVESTIGATOR

Prof. Dr. Hermann Stoll Universität Stuttgart Theoretische Chemie Pfaffenwaldring 55 70569 Stuttgart (+49)711/685-4410 (+49)711/685-4442 stoll@theochem.uni-stuttgart.de

ABSTRACT

We aim at coupling density-functional (DFT) and wavefunction-based ab-initio methods, by separating the interelectronic interaction into a short-range part which is treated by DFT, and a long-range part which is treated by ab-initio methods with explicit account of electron correlation. The highest level which has been achieved within the present application period (DFT with a newly optimized gradient-corrected Perdew-Burke-Ernzerhof- (PBE-)like functional, coupled to an ab-initio coupled-cluster treatment with single and double excitations and perturbative account of triples (CCSD(T)) shall be extended from closed-shell to high-spin open-shell reference wavefunctions. In addition, the computational efficiency of the long-range ab-initio treatment shall be improved by invoking local-correlation methods and applying multipole and Fourier-transform techniques.