Ab initio molecular dynamics : basic theory and advanced methods
Dominik Marx Ruhr Universität Bochum, and Jürg Hutter, University of Zurich
Bok Engelsk 2012
| Utgitt | Cambridge ; : Cambridge University Press, , 2012.
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| Omfang | x, 567 sider : illustrasjoner
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| Utgave | First paperback edition
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| Opplysninger | 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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| Emner | |
| ISBN | 1107663539. - 9781107663534
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Ab initio molecular dynamics : basic theory and advanced methods
Dominik Marx and Jürg Hutter
Bok · Engelsk · 2009
Dominik Marx and Jürg Hutter
Bok · Engelsk · 2009
