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

  title={Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics.},
  author={Thomas D. K{\"u}hne and Matthias Krack and Fawzi Mohamed and Michele Parrinello},
  journal={Physical review letters},
  volume={98 6},
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… 

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The data matrix was taken from Clark (2011) analyses of Fruitachampsa. Clark (2011) developed upon character’s taken mostly from Pol and Gasparini (2009) work. Pol and Gasparini (2009) matrix was


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