<i>Ab Initio</i> Molecular Dynamics Simulations

Mark E. Tuckerman; P. Jeffrey Ungar; Tycho von Rosenvinge; Michael L. Klein

doi:10.1021/jp960480+

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Ab Initio Molecular Dynamics Simulations

Mark E. Tuckerman P. Jeffrey Ungar Tycho von Rosenvinge Michael L. Klein

Year: 1996 Journal: The Journal of Physical Chemistry Vol: 100 (31)Pages: 12878-12887 Publisher: American Chemical Society

DOI: 10.1021/jp960480+

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Abstract

Over the past decade, new simulation methodologies, such as the Car−Parrinello ab initio molecular dynamics technique, have become increasingly important as tools to study and characterize condense...

Keywords:

Chemistry Molecular dynamics Ab initio Computational chemistry Dynamics (music) Ab initio quantum chemistry methods Statistical physics Chemical physics Molecule Organic chemistry Physics

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Topics

Advanced Chemical Physics Studies

Physical Sciences → Physics and Astronomy → Atomic and Molecular Physics, and Optics

Spectroscopy and Quantum Chemical Studies

Physical Sciences → Physics and Astronomy → Atomic and Molecular Physics, and Optics

Quantum, superfluid, helium dynamics

Physical Sciences → Physics and Astronomy → Atomic and Molecular Physics, and Optics

Ab Initio Molecular Dynamics Simulations

Abstract

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Citation History

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