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

Author: Marx, Dominik.

Imprint:Cambridge ; New York : Cambridge University Press, 2009.

Descriptionx, 567 p. : ill. ; 26 cm.

Note: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 Note:Includes bibliographical references (p. 419-549) and index.

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