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

TL;DR

This paper introduces a new LDA exchange potential tailored for excited states in atomic systems, satisfying key theorems and outperforming previous methods in accuracy.

Contribution

It proposes the first exchange potential specifically designed for excited states, derived as a functional derivative of an accurate excited state exchange energy functional.

Findings

Satisfies Levy-Perdew and Janak theorems in excited states

Shows improved accuracy over existing approaches

Easily generalizable to other excited states

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.