✦ LIBER ✦
Ab initio molecular dynamics simulated annealing at the generalized valence bond level. Application to a small nickel cluster
✍ Scribed by Bernd Hartke; Emily A. Carter
- Book ID
- 103031561
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 437 KB
- Volume
- 216
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The feasibility of ab initio generalized valence bond molecular dynamics simulated annealing for applications to small systems of realistic complexity is demonstrated by the successful location of the global energy minimum on the potential energy surface of 2Ni5, independent of the initial conditions.