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

    Tao, Jianmin
    Vignale, Giovanni, 1957-
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    [PDF] TimeDependentDensityFunctionalTheoryLocal.pdf (213.7Kb)
    Date
    2006
    Format
    Article
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    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.
    URI
    http://hdl.handle.net/10355/7744
    Citation
    Phys. Rev. Lett. 97, 036403 (2006) [4 pages]
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