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