1201.5945 (Thomas D. Kühne)

Ab-Initio Molecular Dynamics    [PDF]

Thomas D. Kühne

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.

View original: http://arxiv.org/abs/1201.5945