Ab initio molecular dynamics : basic theory and advanced methods /
by Marx, Dominik; Hutter, Jürg.
Material type:
BookPublisher: Cambridge ; New York : Cambridge University Press, 2009Description: x, 567 p. : ill. ; 26 cm.ISBN: 9780521898638; 0521898633.Subject(s): Molecular dynamics -- Computer simulationOnline resources: Contributor biographical information | Publisher description | Table of contents only
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.
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| 531.11 CLA Classical mechanics and dynamical systems / | 531.11 CLA Classical mechanics and dynamical systems / | 531.11 JOC Classical dynamics : | 531.11 MAA Ab initio molecular dynamics : | 531.11 MAA Ab initio molecular dynamics : | 531.11 MAA Ab initio molecular dynamics : | 531.11 MAA Ab initio molecular dynamics : |
Includes bibliographical references (p. 419-549) 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.
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