Non-local pseudopotentials in the multi-slice method of calculating electron wavefunctions in crystals
β Scribed by Kyozaburo Kambe; Catherine Stampfl
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 375 KB
- Volume
- 55
- Category
- Article
- ISSN
- 0304-3991
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract A computational technique for solving the MP2 equations for periodic systems using a localβcorrelation approach and implemented in the CRYSCOR code is presented. The HartreeβFock solution provided by the CRYSTAL program is used as a reference. The motivations for the implementation of t
Group theoretic methods are presented for the transformations of integrals and the evaluation of matrix elements encountered in multiconfigurational self-consistent field (MCSCF) and configuration interaction (CI) calculations. The method has the advantages of needing only to deal with a symmetry un