Dimension-free path-integral molecular dynamics without preconditioning

  title={Dimension-free path-integral molecular dynamics without preconditioning},
  author={R. Korol and Nawaf Bou-Rabee and T. Miller},
  journal={The Journal of chemical physics},
  volume={152 10},
  • R. Korol, Nawaf Bou-Rabee, T. Miller
  • Published 2020
  • Mathematics, Computer Science, Physics, Chemistry, Medicine
  • The Journal of chemical physics
  • Convergence with respect to imaginary-time discretization (i.e., the number of ring-polymer beads) is an essential part of any path-integral-based molecular dynamics (MD) calculation. However, an unfortunate property of existing non-preconditioned numerical integration schemes for path-integral molecular dynamics-including essentially all existing ring-polymer molecular dynamics (RPMD) and thermostatted RPMD (T-RPMD) methods-is that for a given MD time step, the overlap between the exact ring… CONTINUE READING
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