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Published on: December 4, 2017
Time-dependent density-functional theory beyond the local-density approximation
Jianmin Tao1, Giovanni Vignale
1Department of Physics, University of Missouri-Columbia, Columbia, Missouri 65211, USA.
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.
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