Ab initio molecular dynamics
Subtitle: basic theory and advanced methods
By: Dominik Marx and Jürg Hutter
Contributors: Hutter, Jürg
Publisher: Cambridge University Press
Published: 2009
Place of publication: Cambridge; New York
Language: eng
Number of pages: 567
ISBN-13: 9780521898638
Notes: Includes bibliographical references (p. 419-549) and index.
Table of contents: title: Setting the stage : why ab initio molecular dynamics?; title: Getting started : unifying MD and electronic structure; title: Implementation : using the plane wave basis set; title: Atoms with plane waves : accurate pseudopotentials; title: Beyond standard ab initio molecular dynamics; title: Beyond norm-conserving pseudopotentials; title: Computing properties; title: Parallel computing; title: From materials to biomolecules; title: Properties from ab initio simulations.