Corpus ID: 211133133

Velocity jump processes : an alternative to multi-time-step methods for faster and accurate molecular dynamics simulations

@article{Monmarche2020VelocityJP,
  title={Velocity jump processes : an alternative to multi-time-step methods for faster and accurate molecular dynamics simulations},
  author={Pierre Monmarch'e and J'er'emy Weisman and Louis Lagard{\`e}re and Jean-Philip Piquemal},
  journal={arXiv: Chemical Physics},
  year={2020}
}
  • Pierre Monmarch'e, J'er'emy Weisman, +1 author Jean-Philip Piquemal
  • Published 2020
  • Chemistry, Physics
  • arXiv: Chemical Physics
  • We propose a new route to accelerate molecular dynamics through the use of velocity jump processes allowing for an adaptive time-step specific to each atom-atom pair (2-body) interactions. We start by introducing the formalism of the new velocity jump molecular dynamics, ergodic with respect to the canonical measure. We then introduce the new BOUNCE integrator that allows for long-range forces to be evaluated at random and optimal time-steps, leading to strong computational savings in direct… CONTINUE READING

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