Quantal density functional theory of excited states.
We explain by quantal density functional theory the physics of mapping from any bound nondegenerate excited state of Schrödinger theory to an S system of noninteracting fermions with equivalent density and energy. The S system may be in a ground or excited state. In either case, the highest occupied eigenvalue is the negative of the ionization potential. We demonstrate this physics with examples. The theory further provides a new framework for calculations of atomic excited states including multiplet structure.
Sahni
V
V
The Graduate School of the City University of New York, New York, NY 10016, USA.
Massa
L
L
Singh
R
R
Slamet
M
M