Título/responsables | Ab initio molecular dynamics : basic theory and advanced methods / Dominik Marx and Jürg Hutter. |
Publicación |
Cambridge ; New York : Cambridge University Press, 2009. |
Detalles físicos |
x, 567 págs. : ilustraciones ; 26 cm. |
Notas |
- Incluye referencias bibliográficas (p. 419-549) e índices.
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Contenido |
- 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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ISBN |
9780521898638; 0521898633 |
Temas |
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Nombres |
Marx, Dominik. Hutter, Jürg. |
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