An Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics

Details An Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics An Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics

2006-10-19

arxiv.org/abs/cond-mat/0610552v2

Phys. Rev. Lett. 98, 066401 (2007)

Physics

Condensed Matter

Materials Science

4 pages, 3 figures; Accepted by Phys. Rev. Lett. for publication

Scientific paper

10.1103/PhysRevLett.98.066401

We present a new method which combines Car-Parrinello and Born-Oppenheimer molecular dynamics in order to accelerate density functional theory based ab-initio simulations. Depending on the system a gain in efficiency of one to two orders of magnitude has been observed, which allows ab-initio molecular dynamics of much larger time and length scales than previously thought feasible. It will be demonstrated that the dynamics is correctly reproduced and that high accuracy can be maintained throughout for systems ranging from insulators to semiconductors and even to metals in condensed phases. This development considerably extends the scope of ab-initio simulations.

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