Interatomic potentials for ionic materials from first principles calculations
β Scribed by J. Kendrick; W.C. Mackrodt
- Book ID
- 104199712
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 441 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0167-2738
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
A general method for generating atom-atom potentials, which reproduce ab initio potential curves for some geometrical rearrangements, is presented. Pairwise potentials are derived from reliable large scale complete active space multi-configuration selfconsistent field (CASSCF) calculations. The reac
The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From t