Accurate sampling using Langevin dynamics

2008/03/28 by Giovanni Bussi, Michele Parrinello · 5 citations
Physics and Astronomy · #physics.comp-ph #cond-mat.stat-mech

paper · pdf · doi:10.1103/physreve.75.056707

published as G. Bussi and M. Parrinello, Phys. Rev. E 75, 056707 (2007)

arxiv created 2008/03/28 · arxiv updated 2009/12/01

Abstract

We show how to derive a simple integrator for the Langevin equation and illustrate how it is possible to check the accuracy of the obtained distribution on the fly, using the concept of effective energy introduced in a recent paper [J. Chem. Phys. 126, 014101 (2007)]. Our integrator leads to correct sampling also in the difficult high-friction limit. We also show how these ideas can be applied in practical simulations, using a Lennard-Jones crystal as a paradigmatic case.

Cited by

• Learning Hamiltonian Flow Maps: Mean Flow Consistency for Large-Timestep Molecular Dynamics
• Convergence and non-asymptotic error analysis for kinetic Langevin samplers using the exact harmonic Langevin integrator
• NEP89: Universal neuroevolution potential for inorganic and organic materials across 89 elements
• A Langevin sampling algorithm inspired by the Adam optimizer
• Interface phonon modes governing the ideal limit of thermal transport across diamond/cubic boron nitride interfaces

Related

• An Inertial Langevin Algorithm
• Choice of Damping Coefficient in Langevin Dynamics
• The computation of averages from equilibrium and nonequilibrium Langevin molecular dynamics
• Temperature and Friction Accelerated Sampling of Boltzmann-Gibbs Distribution
• Langevin dynamics with constraints and computation of free energy differences