Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 90, Issue 1, Pages 309-326Publisher
WILEY
DOI: 10.1002/qua.989
Keywords
electronic structure; density-functional theory; local temperature; nighness
Ask authors/readers for more resources
Various thermodynamic elements of the density functional theory of electronic structure are reviewed and clarified. Detailed argumentation is given for the particular del dot del definition of the local kinetic energy density and local temperature. The temperature measures the nighness of an electron pair, thus playing a key role in quantitative (exchange and kinetic energy functionals) and qualitative (electron localization functions) tools based on the electron pair density. Two different derivations are given of the Gaussian model for the phase-space distribution function, from which one obtains an approximation to the entropy of the charge distribution. The full thermodynamic description is briefly discussed. (C) 2002 Wiley Periodicals, Inc.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available