Current-density dependent exchange-correlation functionals

Abstract

Previous models for exchange (Becke and Roussel, Phys. Rev. A: 39, 3761 (1989)) and for correlation (Becke, J. Chem. Phys. 88, 1053 (1988)) are, in a simple and natural way, generalized to include explicit dependence on current density J. First-principles incorporation of J into exchange-correlation density functionals, as proposed here, is crucial for further progress in the study of magnetic effects in density-functional theory.