文档介绍：John von Neumann Institute puting
Ab initio molecular dynamics: Theory and
Implementation
Dominik Marx and Jurg¨ Hutter
published in
Modern Methods and Algorithms of Quantum Chemistry,
J. Grotendorst (Ed.), John von Neumann Institute puting,
Julich,¨ NIC Series, Vol. 1, ISBN 3-00-005618-1, pp. 301-449, 2000.
c 2000 by John von Neumann Institute puting
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AB INITIO MOLECULAR DYNAMICS:
THEORY AND IMPLEMENTATION
DOMINIK MARX
Lehrstuhl f¨ur Theoretische Chemie, Ruhr–Universitat¨ Bochum
Universit¨atsstrasse 150, 44780 Bochum, Germany
E–mail: dominik.******@-uni-
JUR¨ G HUTTER
Organisch–chemisches Institut, Universit¨at Z¨urich
Winterthurerstrasse 190, 8057 Z¨urich, Switzerland
E–mail: ******@
The rapidly growing field of ab initio molecular dynamics is reviewed in the spirit
of a series of lectures given at the Winterschool 2000 at the John von Neumann
Institute puting, J¨ulich. Several such molecular dynamics schemes are
compared which arise from following various approximations to the fully coupled
Schr¨odinger equation for electrons and nuclei. Special focus is given to the Car–
Parrinello method with discussion of both strengths and weaknesses in addition
to its range of applicability. To shed light upon why the Car–Parrinello approach
works several alternate perspectives of the underlying ideas are presented. The
implementation of ab initio molecular dynamics within the framework of plane
wave–pseudopotential density functional theory is given in detail, including diag-
onalization and minimization techniques as required fo