Published March 2002
| Version v1
Journal article
Electron correlation and the eigenvalues of the one-matrix
- 1. Department of Chemistry, Queen's University, Kingston, Ontario, K7L 3N6 (Canada)
Description
The Jaynes entropy of the one-particle reduced density matrix is examined within the context of the convex set of N-representable one-matrices. The monotonic relationship of the Jaynes entropy with distance from the hull of the convex set is highlighted, and we show that the Jaynes entropy is monotonically related to the density-functional definition of the correlation energy, thus qualifying a conjecture of Collins which assumed a simple proportionality. It is further suggested that maximization of the Jaynes entropy subject to the constraints of fixed density and kinetic energy picks out the true one-matrix
Additional details
Identifiers
Publishing Information
- Journal Title
- Physical Review. A
- Journal Volume
- 65
- Journal Issue
- 3
- Journal Page Range
- p. 032508-032508.7
- ISSN
- 1050-2947
- CODEN
- PLRAAN
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 36027736
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ALGEBRA; DENSITY FUNCTIONAL METHOD; DENSITY MATRIX; EIGENFUNCTIONS; EIGENVALUES; ELECTRON CORRELATION; ENTROPY; GROUND STATES; KINETIC ENERGY
- Descriptors DEC
- CALCULATION METHODS; CORRELATIONS; ENERGY; ENERGY LEVELS; FUNCTIONS; MATHEMATICS; MATRICES; PHYSICAL PROPERTIES; THERMODYNAMIC PROPERTIES; VARIATIONAL METHODS
Optional Information
- Notes
- (c) 2002 The American Physical Society