Spin-orbit coupling in the local spin density-scattered wave method
β Scribed by Mario Morin; Dennis R. Salahub; Safouh Nour; Cherifa Mehadji; Henri Chermette
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 453 KB
- Volume
- 159
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
Spin-orbit coupling has been introduced into the multiple scattedng local spin density method. Test calculations have been performed on small platinum clusters and the results compared with Dirac scattered wave calculations. Excellent agreement is obtained with reduced computational effort.
π SIMILAR VOLUMES
## Abstract We present a noniterative method to calculate spinβorbit coupling by means of a theoretical approach that provides the use of the full BreitβPauli operator. This method was applied to compute one and twoβelectron spinβorbit coupling contributions between singlet and triplet, and doublet
The spin-coupled theory developed by Joseph Gerratt is the modern version of the valence-bond theory. It has been applied to study a large variety of systems, characterized by very different chemical situations. The important results obtained so far encourage its application to large systems. For th