Berlin 2005 – wissenschaftliches Programm

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MO: Molekülphysik

MO 24: Theory I

MO 24.2: Vortrag

Samstag, 5. März 2005, 14:15–14:30, HU 2097

Orbital Functionals in Current-Density Functional Theory — •Stefano Pittalis, Stefan Kurth, and Nicole Helbig — Freie Universität Berlin, Theoretische Physik, Arnimallee 14, D-14195 Berlin

A proper description of many-electron systems in the presence of magnetic fields within a density functional framework requires the current density to be used as basic variable besides the electron density. Unlike in ordinary spin-density functional theory, where only the coupling of the magnetic field to the spin degrees of freedom is taken into account, in current density functional theory (CDFT) one also allows for coupling to the orbital degrees of freedom. We will show how the Optimized Effective Potential formalism is extended to CDFT and present a practical scheme for the calculation of the xc-potential and xc-vector potential within a KLI-type approximation. Numerical results will be presented for open shell atoms.