On robust density fitting in molecules and extended systems
✍ Scribed by Štefan Varga
- Book ID
- 106419889
- Publisher
- Springer
- Year
- 2010
- Tongue
- English
- Weight
- 133 KB
- Volume
- 49
- Category
- Article
- ISSN
- 0259-9791
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
We study the stability of spatial structures in extended systems. Each spatial structure consists of some simple (undecomposable) structures that we call patterns. We show numerically for some classes of coupled map lattices that the stability of a spatial structure is determined by the stability of
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
An integral transformation procedure is reported as a part of an ab initio program (named SYCETY) developed recently for spatially extended molecules. It is shown that all advantages of the program SYCETY can be kept. The procedure is especially suitable to transform the integrals to a localized bas