Ab initio molecular dynamics : basic theory and advanced methods
Dominik Marx and Jürg Hutter.
Cambridge ; New York : Cambridge University Press, 2009.
x, 567 págs. : ilustraciones ; 26 cm.
ISBN: 9780521898638, 0521898633
Incluye referencias bibliográficas (p. 419-549) e índices.
Contenido
- 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.
