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SYEC: Symposium Exact-exchange and hybrid functionals meet quasiparticle energy calculations

SYEC 1: Exact-exchange and hybrid functionals meet quasiparticle energy calculations I

SYEC 1.2: Hauptvortrag

Donnerstag, 28. Februar 2008, 10:00–10:30, A 151

Magnetization-current density-functional theory — •Andreas Görling — Lehrstuhl für Theoretische Chemie, Egerlandstr. 3, 91058 Erlangen, Germany

A magnetization current density-functional theory is introduced that represents a framework for a unified treatment of magnetic effects, noncollinear spin, spin-orbit interactions, and currents of the electron density as well as of the magnetization. A corresponding exact-exchange magnetization-current density functional is presented and used in an implementation of the new approach. This implementation employs plane wave basis sets and pseudopotentials that take into account spin-orbit coupling. First results for atoms and molecules are presented.

Refs.: S. Rohra and A. Görling, Phys. Rev. Lett. 97, 013005 (2006). S. Rohra, E. Engel, and A. Görling, submitted; arXiv:cond-mat/0608505.