Information entropy as a measure of the quality of an approximate electronic wave function
Ágnes Nagy, Robert G. Parr · International Journal of Quantum Chemistry · 1996
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. © 1996 John Wiley & Sons, Inc.