Constrained density functional calculations for magnetic systems
β Scribed by Manuel Richter; Ulrike Nitzsche; Helmut Eschrig
- Book ID
- 113319397
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 171 KB
- Volume
- 140-144
- Category
- Article
- ISSN
- 0304-8853
No coin nor oath required. For personal study only.
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