Local kinetic energy and local temperature in the density-functional theory of electronic structure

摘要

Various termodynamic 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 te local kinetic energy density and local temperature.The temperature measures the "nighness"of an electronpair,thus playing a key role in quantitative (exchange and kientic energyfunctionals) and qualitative (electronlocalization functions)tools based on the phase-space distribution function,from which one obtains an approximation to the entropy of the charge distribution.Thefull thermodynamic description is briefly discussed.