## 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 oneβbody 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
β¦ LIBER β¦
Density Matrix Method for Orbital Localization
β 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
- DOI
- 10.2307/69924
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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