Propagation of Initially Excited States in Time-Dependent Density Functional Theory

Details Propagation of Initially Excited States in Time-Dependent Density Functional Theory Propagation of Initially Excited States in Time-Dependent Density Functional Theory

2012-03-30

arxiv.org/abs/1203.6856v1

Physics

Chemical Physics

12 pages, 13 figures

Scientific paper

Many recent applications of time-dependent density functional theory begin in an initially excited state, and propagate it using an adiabatic approximation for the exchange-correlation potential. This however inserts the excited-state density into a ground-state approximation. By studying a series of model calculations, we highlight the relevance of initial-state dependence of the exact functional when starting in an excited state, and explore the errors inherent in the adiabatic approximation that neglect this dependence.

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