Abstract
We explain by quantal density functional theory the physics of mapping from any bound nondegenerate excited state of Schrödinger theory to an system of noninteracting fermions with equivalent density and energy. The 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.
- Received 5 February 2001
DOI:https://doi.org/10.1103/PhysRevLett.87.113002
©2001 American Physical Society