1201.5970 (Md. Shamim et al.)

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

Md. Shamim, Manoj K. Harbola

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.

View original: http://arxiv.org/abs/1201.5970