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arxiv: 0912.4383 · v1 · submitted 2009-12-22 · ⚛️ physics.atm-clus

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

classification ⚛️ physics.atm-clus
keywords energyexcited-statesfunctionalsconstructexcited-statefunctionalk-spacekinetic
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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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