Theory and method for accelerating the convergence of self-consistent electronic structure calculations
β Scribed by Luiz G. Ferreira
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 502 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0021-9991
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π SIMILAR VOLUMES
It is shown that essential Features of the band structure of a. covalent crystal, as silicon, emerge in the level scheme of a cluster calculation utilizing the SCF Xa scattered wave method. 'The model cluster was terminated by a layer of saturating atoms to take care or the dangling bonds and the po
Thu orbital cquatlons for the direct construction of loc.~lizcd flxcd orbit& by multrconfiguration scIf-consistent field theory (hlCSC1 -FXO) arc trnnsformcd without dpproximJtu\_nl mto pseudopotcntwl form by a two-step process. First t11c utlhlation of ;I p,Mlcular tamely of loc.kation potcntl.d\ i