Ab initio molecular dynamics : basic theory and advanced methods / Dominik Marx and Jürg Hutter.
Material type: TextPublication details: Cambridge ; New York : Cambridge University Press, 2009.Description: x, 567 p. : ill. ; 26 cmISBN:- 0521898633
- 9780521898638
- 541.394 22
- QD461 .M286 2009
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BOOK | المكتبة العامة بالنسيم | 541.394 M D A (Browse shelf(Opens below)) | Available | 00087240 | ||
BOOK | المكتبة العامة بالنسيم | 541.394 M D A (Browse shelf(Opens below)) | Available | 00087241 | ||
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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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