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

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

2012-01-28

arxiv.org/abs/1201.5970v1

Physics

Chemical Physics

Scientific paper

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.

Affiliated with

Also associated with

No associations

Rating

Accurate exchange energy and total energy for excited states: Inclusion of gradient correction does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Accurate exchange energy and total energy for excited states: Inclusion of gradient correction, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Accurate exchange energy and total energy for excited states: Inclusion of gradient correction will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-257689