This Volume Collects The Contributions! To The Nato Advanced Study Institute (asi) Held In Aussois (france) By March 25 - April 5, 1991. This Nato Asi Was Intended To Present And Illustrate Recent Advances In Computer Simulation Techniques Applied To The Study Of Materials Science Problems. Introduc
Optimized and transferable nonlocal separable ab initio pseudopotentials
β Scribed by Lin, J.; Qteish, A.; Payne, M.; Heine, V.
- Book ID
- 115537842
- Publisher
- The American Physical Society
- Year
- 1993
- Tongue
- English
- Weight
- 272 KB
- Volume
- 47
- Category
- Article
- ISSN
- 1098-0121
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π SIMILAR VOLUMES
## Abstract Pseudopotential theory is introduced into the __ab initio__ FSGO molecular fragment method. Pseudopotential molecular fragments using pseudopotentials of doubleβzeta quality are characterized, and a method of their assembly into larger molecules is presented. Coreβvalence electron separ
Potential energy curves of several low lying electronic states of NaK have been determined by the ab initio and pseudopotential methods. The results are in close weement with published spectroscopic data. In particuhr, we identify the 3~ perturbing states suggested from the studies of Loomis and Arv