Quantal Density Functional Theory of Excited States

Authors

Viraht Sahni, Graduate School of the City University of New York
Lou Massa, Graducate School of the City University of New York
Ranbir Singh, Graduate School of the City University of New York
Marlina Slamet, Sacred Heart UniversityFollow

Document Type

Peer-Reviewed Article

Publication Date

9-10-2001

Abstract

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.

DOI

10.1103/PhysRevLett.87.113002

Recommended Citation

Sahni, V., Massa, L., Singh, R. & Slamet, M. (2001). Quantal density functional theory of excited states. Physical Review Letters, 87(11). doi: 10.1103/PhysRevLett.87.113002