Non-local density functional theory for the electronic and structural properties of semiconductors
β Scribed by Mark S. Hybertsen; Steven G. Louie
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 374 KB
- Volume
- 51
- Category
- Article
- ISSN
- 0038-1098
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π SIMILAR VOLUMES
The structural and electronic properties of neutral cube-like MgO clusters comprising of 8, 18, 32, 48 and 64 atoms have been studied using density functional theory. Geometry optimization of all these stoichiometric clusters was done with C2v symmetry. The binding energy and the nearest-neighbor se
A new non-local exchange energy functionalE,[ n] is developed within the weighted density approximation (WDA) and a local Coulomb correlation energy functional EJn] is developed within the local density approximation (LDA) for the calculation of ground state energies. Both fimctionals include novel