Ab initio molecular dynamics : basic theory and advanced methods / Dominik Marx and Jürg Hutter.

Author/creator Marx, Dominik
Other author Hutter, Jürg.
Format Book
Publication InfoCambridge ; New York : Cambridge University Press, 2009.
Descriptionx, 567 pages : illustrations ; 26 cm
Subjects
Molecular dynamics--Computer simulation.

Contents 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.
Bibliography noteIncludes bibliographical references and index.
ISBN9780521898638
ISBN0521898633