Document Type

Article

Publication Date

8-2001

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.

Comments

Published: Sahni, Viraht, Massa, Lou, Singh, Ranbir, Slamet, Marlina. "Quantal Density Functional Theory of Excited States." Physical Review Letters 87.11 (2001).

DOI

10.1103/PhysRevLett.87.113002

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