Published July 2009
| Version v1
Journal article
Time-independent (static) density-functional theories for pure excited states: Extensions and unification
Creators
- 1. Department of Chemistry, McMaster University, Hamilton, Ontario, L8S 4M1 (Canada)
- 2. Department of Physics, North Carolina A and T State University, Greensboro, North Carolina 27411 (United States)
- 3. Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States)
Description
Time-independent density-functional theoretic approaches to pure excited states are considered, with special emphasis on the extensions of the constrained search to excited states. Links between the Levy-Nagy and Goerling formulations are revealed. The excited-state analog of the Legendre-transform functional for ground states is constructed. Powerful results for Coulombic systems may facilitate the construction of an excited-state density functional with a simple and universal form.
Additional details
Identifiers
Publishing Information
- Journal Title
- Physical Review. A
- Journal Volume
- 80
- Journal Issue
- 1
- Journal Page Range
- p. 012508-012508.16
- ISSN
- 1050-2947
- CODEN
- PLRAAN
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 41056550
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- DENSITY FUNCTIONAL METHOD; EXCITED STATES; FUNCTIONALS; GROUND STATES; QUANTUM MECHANICS
- Descriptors DEC
- CALCULATION METHODS; ENERGY LEVELS; FUNCTIONS; MECHANICS; VARIATIONAL METHODS
Optional Information
- Notes
- (c) 2009 The American Physical Society