TY  - BOOK
AU  - Marx,Dominik
AU  - Hutter,Jürg
TI  - Ab initio molecular dynamics: basic theory and advanced methods 
SN  - 9780521898638
AV  - QD461 
U1  - 541.394 22
PY  - 2009///
CY  - Cambridge , New York 
PB  - Cambridge University Press
KW  - Molecular dynamics
KW  - Computer simulation
N1  - 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
ER  -