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
density-functional calculations for very large systems
✍ Scribed by Ordejón, Pablo; Artacho, Emilio; Soler, José M.
- Book ID
- 118009521
- Publisher
- The American Physical Society
- Year
- 1996
- Tongue
- English
- Weight
- 94 KB
- Volume
- 53
- Category
- Article
- ISSN
- 1098-0121
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📜 SIMILAR VOLUMES
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
We have implemented a linear scaling, fully self-consistent densityfunctional method for performing first-principles calculations on systems with a large number of atoms, using standard norm-conserving pseudopotentials and flexible linear Ž . combinations of atomic orbitals LCAO basis sets. Exchange