𝔖 Bobbio Scriptorium
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Density Matrix Method for Orbital Localization

✍ Scribed by Dennis Caldwell, Patrick Redington and Henry Eyring


Book ID
123655919
Publisher
National Academy of Sciences
Year
1979
Tongue
English
Weight
932 KB
Volume
76
Category
Article
ISSN
0027-8424

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πŸ“œ SIMILAR VOLUMES


Density matrix methods in orbital optimi
✍ Claude Garrod πŸ“‚ Article πŸ“… 1978 πŸ› John Wiley and Sons 🌐 English βš– 325 KB

## Abstract The problem considered is that of selecting the finite orbital basis which will minimize the energy in a given size CI calculation. (1) A one‐body operator is defined which has as eigenfunctions the desired optimal basis. The operator is defined in terms of the basis which leads to a se

method for a local-orbital basis
✍ Pickett, W. E.; Erwin, S. C.; Ethridge, E. C. πŸ“‚ Article πŸ“… 1998 πŸ› The American Physical Society 🌐 English βš– 184 KB
Local harmonic approximation for multidi
✍ V.S. Jorish; V.Yu. Zitserman πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 279 KB

A method is established for the approximate calcuiation of the density matrix for a system of interacting anharmonic osciUators. An approximate analytical expression is obtained for the density matrix of a two-dimensional isotropic %nharmonk osciIIator. As an example the calculations for a two-dimen