Papers
Topics
Authors
Recent
Gemini 2.5 Flash
Gemini 2.5 Flash
144 tokens/sec
GPT-4o
8 tokens/sec
Gemini 2.5 Pro Pro
46 tokens/sec
o3 Pro
4 tokens/sec
GPT-4.1 Pro
38 tokens/sec
DeepSeek R1 via Azure Pro
28 tokens/sec
2000 character limit reached

Convergence of Stochastic-extended Lagrangian molecular dynamics method for polarizable force field simulation (1904.12082v2)

Published 27 Apr 2019 in math.NA and cs.NA

Abstract: Extended Lagrangian molecular dynamics (XLMD) is a general method for performing molecular dynamics simulations using quantum and classical many-body potentials. Recently several new XLMD schemes have been proposed and tested on several classes of many-body polarization models such as induced dipoles or Drude charges, by creating an auxiliary set of these same degrees of freedom that are reversibly integrated through time. This gives rise to a singularly perturbed Hamiltonian system that provides a good approximation to the time evolution of the real mutual polarization field. To further improve upon the accuracy of the XLMD dynamics, and to potentially extend it to other many-body potentials, we introduce a stochastic modification which leads to a set of singularly perturbed Langevin equations with degenerate noise. We prove that the resulting Stochastic-XLMD converges to the accurate dynamics, and the convergence rate is both optimal and is independent of the accuracy of the initial polarization field. We carefully study the scaling of the damping factor and numerical noise for efficient numerical simulation for Stochastic-XLMD, and we demonstrate the effectiveness of the method for model polarizable force field systems.

Citations (5)

Summary

We haven't generated a summary for this paper yet.