Ab initio molecular dynamics :
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. : ill. ; 26 cm.
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.
9780521898638 0521898633
2010286603
GBA8B1871 bnb
014760310 Uk
Molecular dynamics--Computer simulation.
QD461 / .M286 2009
541.394
QD461 / .M287 2009
Ab initio molecular dynamics : basic theory and advanced methods / Dominik Marx and Jürg Hutter. - Cambridge ; New York : Cambridge University Press, 2009. - x, 567 p. : ill. ; 26 cm.
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.
9780521898638 0521898633
2010286603
GBA8B1871 bnb
014760310 Uk
Molecular dynamics--Computer simulation.
QD461 / .M286 2009
541.394
QD461 / .M287 2009