Local-density approximation for exchange energy functional in excited-state density functional theory

TL;DR

This paper introduces a new local-density approximation exchange functional tailored for excited states in density functional theory, improving the accuracy of excitation energy calculations.

Contribution

It presents the first excited-state local-density approximation exchange functional that accounts for state dependence, enhancing excited-state energy predictions.

Findings

Achieves highly accurate excitation energies.

Successfully incorporates state dependence into the functional.

Demonstrates improved performance over previous methods.

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.