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

M. Hemanadhan; Manoj K. Harbola

doi:10.1016/j.theochem.2009.11.038

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arXiv · 0912.4383

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

M. Hemanadhan·Manoj K. Harbola

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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.

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M. Hemanadhan, Manoj K. Harbola. 2009-12-22. Is it possible to construct excited-state energy functionals by splitting k-space?. https://doi.org/10.1016/j.theochem.2009.11.038

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