Langevin Equation with Colored Noise for Constant-Temperature Molecular Dynamics Simulations

2008/12/31 by Michele Ceriotti, Giovanni Bussi, Michele Parrinello · 5 citations
Biochemistry, Genetics and Molecular Biology · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Protein Structure and Dynamics #Spectroscopy and Quantum Chemical Studies #cond-mat.stat-mech #physics.chem-ph #physics.comp-ph

paper · pdf · doi:10.1103/physrevlett.102.020601

published as M. Ceriotti, G. Bussi and M. Parrinello, Phys. Rev. Lett. 102, 020601 (2009)

openalex publication_date 2009/01/14 · arxiv created 2010/01/04 · arxiv updated 2010/01/07 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We discuss the use of a Langevin equation with a colored (correlated) noise to perform constant-temperature molecular dynamics. Since the equations of motion are linear in nature, it is easy to predict the response of a Hamiltonian system to such a thermostat and to tune at will the relaxation time of modes of different frequency. This allows one to optimize the time needed for equilibration and to generate independent configurations. We show how this frequency-dependent response can be exploited to control the temperature of Car-Parrinello-like dynamics without affecting the adiabatic separation of the electronic degrees of freedom from the vibrations of the ions.

Citations

• Canonical dynamics: Equilibrium phase-space distributions
• Transport, Collective Motion, and Brownian Motion
• Molecular dynamics simulations at constant pressure and/or temperature

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