Time-Dependent Density-Functional Theory beyond the Local-Density Approximation

Abstract

Approximations for the ground-state exchange-correlation potential of density-functional theory have reached a high level of sophistication. By contrast, time- or frequency-dependent exchange-correlation potentials are still being treated in a local approximation. Here we propose a novel approximation scheme, which effectively brings the power of the generalized gradient approximation (GGA) and meta-GGA to time-dependent density-functional theory. The theory should allow a more accurate treatment of strongly inhomogeneous electronic systems (e.g. molecular junctions) while remaining essentially exact for slowly varying densities and slowly varying external potentials.