Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics

Phys Rev Lett. 2007 Feb 9;98(6):066401. doi: 10.1103/PhysRevLett.98.066401. Epub 2007 Feb 5.


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 1 to 2 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.