Continuum limit and preconditioned Langevin sampling of the path integral molecular dynamics

Journal Article

We investigate the continuum limit that the number of beads goes to infinity in the ring polymer representation of thermal averages. Studying the continuum limit of the trajectory sampling equation sheds light on possible preconditioning techniques for sampling ring polymer configurations with large number of beads. We propose two preconditioned Langevin sampling dynamics, which are shown to have improved stability and sampling accuracy. We also present analysis of the preconditioned Langevin dynamics and their connections to the normal mode and Matsubara mode representation for ring polymers.

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Duke Authors

Cited Authors

  • Lu, J; Zhou, Z