Approximate density matrices and wigner distribution functions from density, kinetic energy density, and idempotency constraints

Published

Journal Article

The Wigner distribution function and the corresponding density matrix are calculated using a form for the distribution function suggested by maximization of the entropy. Wigner functions and density matrices are determined by imposing conditions of idempotency on the density matrix. Exchange energies and Compton profiles calculated from density matrices obtained by imposing the idempotency constraints are compared with the results of calculations using the Hartree–Fock density matrix and a Gaussian approximation for the density matrix for H and the noble gases He through Xe. Compton profiles from Wigner functions with idempotency constraints show improvements over the Gaussian approximation for the lighter atoms, but do not show significant changes for the heavier atoms. Exchange energies from density matrices with idempotency constraints show improvements over the Gaussian approximation except for the heavier atoms Kr and Xe. Copyright © 1990 John Wiley & Sons, Inc.

Full Text

Duke Authors

Cited Authors

  • Morrison, RC; Yang, W; Parr, RG; Lee, C

Published Date

  • January 1, 1990

Published In

Volume / Issue

  • 38 / 6

Start / End Page

  • 819 - 830

Electronic International Standard Serial Number (EISSN)

  • 1097-461X

International Standard Serial Number (ISSN)

  • 0020-7608

Digital Object Identifier (DOI)

  • 10.1002/qua.560380605

Citation Source

  • Scopus