Exchange Potential for excited states: A self- consistent DFT calculation

Md Shamim; M K Harbola

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arXiv · 1103.4043

Exchange Potential for excited states: A self- consistent DFT calculation

Md Shamim·M K Harbola

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Abstract

An LDA exchange potential is proposed for excited states and to test this potential we apply it to the excited states of atomic system. The potential is an approximate functional derivative of an accurate exchange energy functional for excited states. We show that the potential satisfies Levey- Perdew theorem for exchange energy and janak theorem for orbital energy very well in excited state cases. The potential is the first of its kind for excited state and can easily be generalized to other excited states of interest. We compare our results with those of other approaches reported in the literature.

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Md Shamim, M K Harbola. 2011-03-21. Exchange Potential for excited states: A self- consistent DFT calculation. https://arxiv.org/abs/1103.4043

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