Is it possible to construct excited-state energy functionals by splitting k-space?

Details Is it possible to construct excited-state energy functionals by splitting k-space? Is it possible to construct excited-state energy functionals by splitting k-space?

2009-12-22

arxiv.org/abs/0912.4383v1

Journal of Molecular Structure (Theochem) 943, 152 (2010).

Physics

Atomic and Molecular Clusters

20 pages, 1 figure

Scientific paper

10.1016/j.theochem.2009.11.038

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.

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