Berlin 2008 – wissenschaftliches Programm
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SYEC: Symposium Exact-exchange and hybrid functionals meet quasiparticle energy calculations
SYEC 2: Exact-exchange and hybrid functionals meet quasiparticle energy calculations II
SYEC 2.2: Vortrag
Donnerstag, 28. Februar 2008, 14:15–14:30, A 053
Applications of the exact-exchange functional in current density functional theory — •Stefan Kurth1, Stefano Pittalis1, Sangeeta Sharma1,2, Nicole Helbig3, and Eberhard K.U. Gross1 — 1Institute for Theoretical Physics, Free University Berlin, Germany — 2Fritz-Haber Institute of the Max-Planck Society, Berlin, Germany — 3Donostia International Physics Center (DIPC), San Sebastian, Spain
The proper description of many-electron systems in the presence of magnetic fields within density-functional theory (DFT) requires the current density to be used as basic variable besides the electron and magnetization densities. Applications of this current-DFT (CDFT) formalism have been limited because electron-gas-based approximations for the CDFT exchange-correlation functional have serious pathologies which make them awkward to use in practical calculations.
As an alternative, we present a CDFT version of the optimized effective potential method which allows for the use of explicitly orbital-dependent functionals and which also provides a natural framework to treat non-collinear current and magnetization densities. Results obtained with the exact exchange functional are presented for the spurious energy splittings of degenerate ground states of open-shell atoms as well as for orbital magnetic moments and spin-orbit induced band-splittings in solids.