INFORMATION ENTROPY AS A MEASURE OF THE QUALITY OF AN APPROXIMATE ELECTRONIC WAVE FUNCTION

摘要

The Ghosh-Berkowitz-Parr macroscopic thermodynamic description of an electronic ground state is reviewed. The information entropy defined in this theory is calculated for several atoms using Hartree-Fock and double-zeta wave functions. It is shown that the information entropy is a measure of wave function quality provided that a particularly preferred definition of the local kinetic energy density is implied. (C) 1996 John Wiley & Sons, Inc. [References: 24]