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

Peter Elliott; Neepa T. Maitra

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arXiv · 1203.6856

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

Peter Elliott·Neepa T. Maitra

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Abstract

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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Peter Elliott, Neepa T. Maitra. 2012-03-30. Propagation of Initially Excited States in Time-Dependent Density Functional Theory. https://arxiv.org/abs/1203.6856

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