Is it possible to construct excited-state energy functionals by splitting k-space?
Atomic and Molecular Clusters
2010-02-17 v1
Abstract
We show that our procedure of constructing excited-state energy functionals by splitting k-space, employed so far to obtain exchange energies of excited-states, is quite general. We do so by applying the same method to construct modified Thomas-Fermi kinetic energy functional and its gradient expansion up to the second order for the excited-states. We show that the resulting kinetic energy functional has the same accuracy for the excited-states as the ground-state functionals do for the ground-states.
Cite
@article{arxiv.0912.4383,
title = {Is it possible to construct excited-state energy functionals by splitting k-space?},
author = {M. Hemanadhan and Manoj K. Harbola},
journal= {arXiv preprint arXiv:0912.4383},
year = {2010}
}
Comments
20 pages, 1 figure