Quantal Density Functional Theory of Excited States

Viraht Sahni, Lou Massa, Ranbir Singh, and Marlina Slamet
Phys. Rev. Lett. 87, 113002 – Published 27 August 2001
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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.

  • Received 5 February 2001

DOI:https://doi.org/10.1103/PhysRevLett.87.113002

©2001 American Physical Society

Authors & Affiliations

Viraht Sahni1, Lou Massa1, Ranbir Singh1, and Marlina Slamet2

  • 1The Graduate School of the City University of New York, New York, New York 10016
  • 2Sacred Heart University, Fairfield, Connecticut 06432

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Issue

Vol. 87, Iss. 11 — 10 September 2001

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