Dresden 2006 – wissenschaftliches Programm

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HL: Halbleiterphysik

HL 57: Theory of electronic structure

HL 57.3: Vortrag

Freitag, 31. März 2006, 11:30–11:45, BEY 118

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

The proper description of non-relativistic many-electron systems in the presence of magnetic fields within a density-functional framework requires the paramagnetic current density and the spin magnetization to be used as basic variable besides the electron density. However electron-gas-based (LDA-type) functionals of Current-Spin-Density Functional Theory (CSDFT) exhibit derivative discontinuities as a function of the magnetic field whenever a new Landau level is occupied, which makes them difficult to use in practice. Since the appearance of Landau levels intrinsically is an orbital effect, it is appealing to use orbital-dependent functionals. Therefore, here CSDFT is presented in the framework of exchange-correlation energy functionals which are explicit functionals of two-component Kohn-Sham spinors. The integral equations for the exchange-correlation components of the scalar and vector potential and the magnetic field are derived in the formalism of the optimized effective potential method and a simplifying approximation to these equations is suggested. The formalism is then applied within the exchange-only limit to study two-dimensional quantum dots and atomic ground states.