Large-scale density-functional calculations on silicon divacancies
β Scribed by Iwata, Jun-ichi; Shiraishi, Kenji; Oshiyama, Atsushi
- Book ID
- 120157988
- Publisher
- The American Physical Society
- Year
- 2008
- Tongue
- English
- Weight
- 207 KB
- Volume
- 77
- Category
- Article
- ISSN
- 1098-0121
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π SIMILAR VOLUMES
Efforts to compute accurate all-electron density-functional energies for large molecules and clusters using Gaussian basis sets are reviewed and their use in fullerene science described. The foundation of this effort, variational fitting, is described first. When discovered experimentally, C was nat
The theoretical underpinnings of the linear combination of Gaussian-type orbitals (LCGTO) calculations of the density functional (DF) energy of molecules and clusters are described. The generating function for three-center integrals of arbitrary angular momenta is given in the solid-spherical-harmo
An Accelerated Block Preconditioned Gradient (ABPG) method is proposed to solve electronic structure problems in Density Functional Theory. This iterative algorithm is designed to solve directly the non-linear Kohn-Sham equations for accurate discretization schemes involving a large number of degree