Ab-Initio Molecular Dynamics

Details Ab-Initio Molecular Dynamics Ab-Initio Molecular Dynamics

2012-01-28

arxiv.org/abs/1201.5945v1

Physics

Chemical Physics

arXiv admin note: substantial text overlap with arXiv:cond-mat/0610552

Scientific paper

Computer simulations and molecular dynamics in particular, is a very powerful method to provide detailed and essentially exact informations of classical many-body problems. With the advent of \textit{ab-initio} molecular dynamics, where the forces are computed on-the-fly by accurate electronic structure calculations, the scope of either method has been greatly extended. This new approach, which unifies Newton's and Schr\"odinger's equations, allows for complex simulations without relying on any adjustable parameter. This review is intended to outline the basic principles as well as a survey of the field. Beginning with the derivation of Born-Oppenheimer molecular dynamics, the Car-Parrinello method as well as novel hybrid scheme that unifies best of either approach are discussed. The predictive power is demonstrated by a series of applications ranging from insulators to semiconductors and even metals in condensed phases.

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