𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Similarity transformation of the ab initio density matrix

✍ Scribed by O. P. Singh; J. S. Yadav


Book ID
104581785
Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
410 KB
Volume
29
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


On the calculation of ab initio quantum
✍ Jordi Mestres; Miquel SolΓ ; Miquel Duran; Ramon CarbΓ³ πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 702 KB

A set of procedures for rapid calculation of quantum molecular similarities from a& initio wave functions is discussed. In all cases a density fitting is carried out to eliminate the need of calculating costly four-centered integrals. It is proved that this methodology can be applied to large system

The use of ab initio quantum molecular s
✍ Miquel SolΓ ; Jordi Mestres; Josep M. Oliva; Miquel Duran; Ramon CarbΓ³ πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 975 KB

Exact quantum molecular overlaplike and Coulomb-like self-similarity measures are studied in a selected series of molecules with the same number of electrons. It is found that quantum molecular overlap self-similarity measures can be used to estimate the concentration of electronic charge in molecul

: An ab initio density-functional study
✍ Smelyansky, V.; Hafner, J.; Kresse, G. πŸ“‚ Article πŸ“… 1998 πŸ› The American Physical Society 🌐 English βš– 227 KB