An accurate exchange energy functional in excited-state density functional theory

Prasanjit Samal; Manoj K. Harbola

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An accurate exchange energy functional in excited-state density functional theory

Prasanjit Samal·Manoj K. Harbola

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Abstract

An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the ground-state. It takes care of the state-dependence of the energy functional and leads to highly accurate excitation energies.

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Prasanjit Samal, Manoj K. Harbola. 2004-10-14. An accurate exchange energy functional in excited-state density functional theory. https://arxiv.org/abs/cond-mat/0410361

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