Physics – Condensed Matter – Materials Science
Scientific paper
2006-02-03
Physics
Condensed Matter
Materials Science
submitted to J. Chem. Phys
Scientific paper
10.1088/0953-4075/39/20/005
Based on the work of Gorling and that of Levy and Nagy, density-functional formalism for many Fermionic excited-states is explored through a careful and rigorous analysis of the excited-state density to external potential mapping. It is shown that the knowledge of the ground-state density is a must to fix the mapping from an excited-state density to the external potential. This is the excited-state counterpart of the Hohenberg-Kohn theorem, where instead of the ground-state density the density of the excited-state gives the true many-body wavefunctions of the system. Further, the excited-state Kohn-Sham system is defined by comparing it's non-interacting kinetic energy with the true kinetic energy. The theory is demonstrated by studying a large number of atomic systems.
Harbola Manoj K.
Samal Prasanjit
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