Applications of Density Functional Theory in Solid State Chemistry
β Scribed by Stefan T. Bromley; Sam A. French; A. Sokol; Alexey; Peter V. Sushko; C. Richard; A. Catlow
- Publisher
- John Wiley and Sons
- Year
- 2003
- Weight
- 53 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0931-7597
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π SIMILAR VOLUMES
It is shown that the claims that density functional theory DFT can handle orbitally degenerate states are ungrounded. The constraint search formulation of DFT allows one to determine a set of densities and eigenvalues for the degenerate term that, however, are neither observables, nor can they be us
## Abstract For Abstract see ChemInform Abstract in Full Text.
Density functional theory for a single excited state is presented using Kato's theorem and the concept of adiabatic connection. The degenerate case is also detailed. The optimized potential method is generalized. The generalized Krieger, Li, and Ε½ . Iafrate KLI approximation is derived.
## Abstract __The application of periodic density functional theoryβbased methods to the calculation of ^95^Mo electric field gradient (EFG) and chemical shift (CS) tensors in solidβstate molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmentedβwave