Exploring Foundations of Time-Independent Density Functional Theory for Excited-States
Abstract
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.
Keywords
Cite
@article{arxiv.cond-mat/0602067,
title = {Exploring Foundations of Time-Independent Density Functional Theory for Excited-States},
author = {Prasanjit Samal and Manoj K. Harbola},
journal= {arXiv preprint arXiv:cond-mat/0602067},
year = {2009}
}
Comments
submitted to J. Chem. Phys