Marx, Dominik.
Ab initio molecular dynamics : basic theory and advanced methods / Dominik Marx and Jürg Hutter.
— Cambridge ; New York : Cambridge University Press, 2009. x, 567 p. : il. ; 26 cm.
Incluye referencias bibliográficas (p. 419-549) e índices.
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.
ISBN 9780521898638. — ISBN 0521898633
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