Ab initio molecular dynamics [electronic resource] : basic theory and advanced methods / Dominik Marx and J(uml)urg Hutter.
2009Description: 1 online resource (1 v.) : illSubject(s): Genre/Form: Additional physical formats: Print version:: Ab initio molecular dynamics.Online resources:
eBooks
Description based on print version record.
Includes bibliographical references and index.
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.