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

By: Contributor(s): Material type: TextTextPublication details: Cambridge ; New York : Cambridge University Press, 2009.Description: x, 567 p. : ill. ; 26 cmISBN:
  • 9780521898638
  • 0521898633
Subject(s): DDC classification:
  • 541.394 22
LOC classification:
  • QD461 .M286 2009
Online resources:
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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Holdings
Item type Current library Call number Copy number Status Date due Barcode
General Books General Books CUTN Central Library Sciences 541.394 (Browse shelf(Opens below)) 1 Available 18228

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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