Ab initio molecular dynamics : basic theory and advanced methods
kurssikirja Molecular dynamics e-böcker
Cambridge University Press
2009
EISBN 9780511609633
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.
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.
