Exact-Exchange Spin-Current Density-Functional Theory

Details Exact-Exchange Spin-Current Density-Functional Theory Exact-Exchange Spin-Current Density-Functional Theory

2005-11-07

arxiv.org/abs/cond-mat/0511156v2

Physics

Condensed Matter

Materials Science

4 pages, 3 figures

Scientific paper

10.1103/PhysRevLett.97.013005

A spin-current density-functional theory (SCDFT) is introduced, which takes into account currents of the spin-density and thus currents of the magnetization in addition to the electron density, the non-collinear spin-density, and the density current, which are considered in standard current spin-density-functional theory. An exact exchange Kohn-Sham formalism based on SCDFT is presented, which represents a general framework for the treatment of magnetic and spin properties. As illustration an oxygen atom in a magnetic field is treated with the new approach.

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