A patch that imparts unconditional stability to explicit integrators for Langevin-like equations

作者：Bou Rabee Nawaf^*; Vanden Eijnden Eric

来源：Journal of Computational Physics, 2012, 231(6): 2565-2580.

DOI：10.1016/j.jcp.2011.12.007

• Molecular dynamics
• Metropolis-Hastings
• Verlet
• RATTLE
• RESPA

This paper extends the results in [8] to stochastic differential equations (SDEs) arising in molecular dynamics. It implements a patch to explicit integrators that consists of a Metropolis-Hastings step. The 'patched integrator' preserves the SDE's equilibrium distribution and is accurate on finite time intervals. As a corollary this paper proves the integrator's accuracy in estimating finite-time dynamics along an infinitely long solution - a first in molecular dynamics. The paper also covers multiple time-steps, holonomic constraints and scalability. Finally, the paper provides numerical tests supporting the theory.

• 出版日期2012-3-20