Kohn-Sham density functional theory for quantum wires in arbitrary correlation regimes
✍ Scribed by Malet, Francesc; Mirtschink, André; Cremon, Jonas C.; Reimann, Stephanie M.; Gori-Giorgi, Paola
- Book ID
- 120191497
- Publisher
- The American Physical Society
- Year
- 2013
- Tongue
- English
- Weight
- 934 KB
- Volume
- 87
- Category
- Article
- ISSN
- 1098-0121
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📜 SIMILAR VOLUMES
The exact equation, called the partial ''homogeneity'' relation, involving the nonadditive kinetic energy functional of the noninteracting electrons is derived within the Kohn᎐Sham theory for subsystems. It has implications for the functional structure, e.g., predicting its explicit dependence upon
The concept of stereoelectronic (SE) effects is widely applied especially in organic chemistry. [1] Substituents are typically described as electron-density-donating or -withdrawing or responsible for sterically interacting with, for example, reagents. The rational application of SE design rules is