basic theory and advanced methods Marx, Dominik. creator Hutter, Jürg. text bibliography enk Cambridge New York Cambridge University Press 2009 monographic eng

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x, 567 p. : ill. ; 26 cm. 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. Dominik Marx and Jürg Hutter. Includes bibliographical references (p. 419-549) and index. Molecular dynamics Computer simulation QD461 .M286 2009 531.11 MAA 9780521898638 0521898633 2010286603 http://www.loc.gov/catdir/enhancements/fy1007/2010286603-b.html http://www.loc.gov/catdir/enhancements/fy1007/2010286603-d.html http://www.loc.gov/catdir/enhancements/fy1007/2010286603-t.html http://www.loc.gov/catdir/enhancements/fy1007/2010286603-b.html http://www.loc.gov/catdir/enhancements/fy1007/2010286603-d.html http://www.loc.gov/catdir/enhancements/fy1007/2010286603-t.html UKM 100301 20140917154127.0 16113281