Local orbitals by minimizing powers of the orbital variance
✍ Scribed by Jansík, Branislav; Ho̸st, Stinne; Kristensen, Kasper; Jo̸rgensen, Poul
- Book ID
- 111888794
- Publisher
- American Institute of Physics
- Year
- 2011
- Tongue
- English
- Weight
- 620 KB
- Volume
- 134
- Category
- Article
- ISSN
- 0021-9606
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📜 SIMILAR VOLUMES
We construct a unique G-equivariant graded star product on the algebra SðgÞ=I of polynomial functions on the minimal nilpotent coadjoint orbit O min of G where G is a complex simple Lie group and gaslð2; CÞ: This strengthens the result of Arnal, Benamor and Cahen. Our main result is to compute, for
## Abstract Using the concepts of Löwdin pairing theorem, a method is developed to calculate extremely localized, but nonorthogonal, sets of molecular orbitals and their strictly localized counterparts. The method is very suitable to study to what extent a given model of bonding in a given molecule