Accurate exchange energy and total energy for excited states: Inclusion of gradient correction
classification
⚛️ physics.chem-ph
cond-mat.other
keywords
energyexcitedexchangestatesaccuratecorrectionfunctionalgradient
read the original 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.
This paper has not been read by Pith yet.
discussion (0)
Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.