Cohesive energy of 3 d transition metals: Density functional theory atomic and bulk calculations
โ Scribed by Philipsen, P. H. T.; Baerends, E. J.
- Book ID
- 121370226
- Publisher
- The American Physical Society
- Year
- 1996
- Tongue
- English
- Weight
- 136 KB
- Volume
- 54
- Category
- Article
- ISSN
- 1098-0121
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๐ SIMILAR VOLUMES
## Abstract The performance of a number of different implementations of density functional theory (DFT) for predicting the __s/d__ interconfigurational energies of the __3d__ transition metal cations is investigated. Systematic comparisons of computed results with experimental data indicate that gr
## Abstract Holthausen has recently provided a comprehensive study of density functional theory for calculating the s/d excitation energies of the 3d transition metal cations. This study did not include the effects of scalar relativistic effects, and we show here that the inclusion of scalar relati