Response function analysis of excited-state kinetic energy functional constructed by splitting k-space |
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Authors: | M Hemanadhan M K Harbola |
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Institution: | 1.Department of Physics,Indian Institute of Technology,Kanpur,India |
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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 energy functionals for
excited states remains a challenging problem. We have developed a method for obtaining
these functionals by splitting k-space according to the occupation of
orbitals. In this paper we demonstrate the accuracy of kinetic energy functional thus
obtained for excited states with two sets of vacant orbitals. We then perform a response
function analysis of the functional proposed and show why our method could be the method
of choice for the construction of excited state energy functionals. |
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Keywords: | |
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