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.