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arXiv · 1103.5105

Response function analysis of excited-state kinetic energy functional constructed by splitting k-space

M. Hemanadhan·Manoj K. Harbola
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Abstract

Over the past decade, fundamentals of time independent density functional theory for excited state have been established. However, construction of the corresponding energy functionals for excited states remains a challenging problem. We have developed a method for constructing functionals for excited states by splitting k-space according to the occupation of orbitals. In this paper we first show the accuracy of kinetic energy functional thus obtained. We then perform a response function analysis of the kinetic energy functional proposed by us and show why method of splitting the k-space could be the method of choice for construction of energy functionals for excited states.

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M. Hemanadhan, Manoj K. Harbola. 2011-03-26. Response function analysis of excited-state kinetic energy functional constructed by splitting k-space. https://doi.org/10.1140/epjd%2Fe2012-20677-4

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