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Information entropy as a measure of the quality of an approximate electronic wave function
Author(s) -
Nagy Á.,
Parr Robert G.
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)58:4<323::aid-qua1>3.0.co;2-#
Subject(s) - measure (data warehouse) , statistical physics , wave function , entropy (arrow of time) , quality (philosophy) , physics , information theory , quantum mechanics , mathematics , data mining , computer science , statistics
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.