Ab initio molecular dynamics : basic theory and advanced methods /
Guardado en:
| Autor principal: | |
|---|---|
| Otros Autores: | |
| Formato: | Libro |
| Lenguaje: | |
| Publicado: |
Cambridge ; New York :
Cambridge University Press,
2009.
|
| Materias: | |
| Acceso en línea: | Información biográfica Reseña Indice |
Tabla de Contenidos:
- Setting the stage : why ab initio molecular dynamics?
- Getting started : unifying MD and electronic structure
- Implementation : using the plane wave basis set
- Atoms with plane waves : accurate pseudopotentials
- Beyond standard ab initio molecular dynamics
- Beyond norm-conserving pseudopotentials
- Computing properties
- Parallel computing
- From materials to biomolecules
- Properties from ab initio simulations.
