Third neighbor linear-combination-of-atomic-orbitals energy bands of zincblende
β Scribed by Edgar A. Kraut
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 276 KB
- Volume
- 13
- Category
- Article
- ISSN
- 0038-1098
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π SIMILAR VOLUMES
## Abstract Alternative techniques are presented for the evaluation of the electron momentum density (EMD) of crystalline systems from __ab initio__ linear combination of atomicβorbitals calculations performed in the frame of oneβelectron selfβconsistentβfield Hamiltonians. Their respective merits
Gradients of the total energy with respect to nuclear displacements using fractionally occupied orbitals within a linear combination of Gaussian-type orbitals density-functional theoretical approach are discussed. Expressions for the gradient in the fractional occupation number solution as well as f