Rohra Stefan, Görling Andreas
Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Egerlandstrasse 3, D-91058 Erlangen, Germany.
Phys Rev Lett. 2006 Jul 7;97(1):013005. doi: 10.1103/PhysRevLett.97.013005.
A spin-current density-functional theory (SCDFT) is introduced, which takes into account the currents of the spin density and thus currents of the magnetization in addition to the electron density, the noncollinear 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 an illustration, an oxygen atom in a magnetic field is treated with the new approach.
引入了一种自旋电流密度泛函理论(SCDFT),该理论除了考虑标准电流 - 自旋密度泛函理论中所考虑的电子密度、非共线自旋密度和密度电流外,还考虑了自旋密度的电流,从而也考虑了磁化强度的电流。提出了一种基于SCDFT的精确交换科恩 - 沈(Kohn-Sham)形式,它代表了处理磁性和自旋性质的一般框架。作为一个例证,用这种新方法处理了处于磁场中的一个氧原子。