Accurate exchange energy and total energy for excited states: Inclusion of gradient correction

TL;DR

This paper introduces a method to accurately compute exchange and total energies for excited states by incorporating gradient corrections into density functional theory, improving the precision of excited state calculations.

Contribution

The authors develop an enhanced excited state exchange energy functional with gradient corrections, specifically integrating Becke and Perdew Wang corrections.

Findings

Improved accuracy in exchange energy calculations for excited states.

Effective incorporation of gradient corrections into existing functionals.

Applicability to various excited states with orbital occupation gaps.

Abstract

We present an approach for accurate calculation of exchange energy and total energy for excited states using time independent density functional formalism. This is done by inclusion of gradient correction into the excited state exchange energy functionals developed by us. We have incorporated Becke and Perdew Wang corrections into our functional and have studied various types of excited states having one and two gaps in occupation of orbitals.