✦ LIBER ✦
Information entropy as a measure of the quality of an approximate electronic wave function
✍ Scribed by Á. Nagy; Robert G. Parr
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 327 KB
- Volume
- 58
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
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.