Berlin 2008 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 30: Electron Theory

MA 30.2: Vortrag

Donnerstag, 28. Februar 2008, 14:45–15:00, H 1028

Relativistic optimized potential method for open-shell systems — D Ködderitzsch¹, •H Ebert¹, and E Engel² — ¹Ludwig-Maximilians-Universität München, Department Chemie und Biochemie, Physikalische Chemie, Butenandtstraße 11, D-81377 München, Germany — ²Institut für Theoretische Physik, J. W. Goethe-Universität Frankfurt, Max-von-Laue-Straße 1, D-60438 Frankfurt/Main, Germany

A formulation of the relativistic optimized potential method (ROPM) within spin-density functional theory is presented.[1] Various forms of the corresponding ROPM equations are given that allow to determine the spin-averaged and spin-dependent exchange correlation potentials. For a implementation numerical of the scheme we use the exact exchange (EXX). Results are presented for a number of free atoms that demonstrate the implication of the fully relativistic approach as well as the impact of making use of the KLI (Krieger-Li-Iafarate) approximation.

[1] D. Ködderitzsch, H. Ebert, E. Engel, Phys. Rev. B, accepted