Accurate configurational and kinetic statistics in discrete-time Langevin systems

ABSTRACT

We expand on the previously published Grønbech-Jensen Farago (GJF) thermostat, which is a thermodynamically sound variation on the Størmer-Verlet algorithm for simulating discrete-time Langevin equations. The GJF method has been demonstrated to give robust and accurate configurational sampling of the phase space, and its applications to, e.g. Molecular Dynamics is well established. A new definition of the discrete-time velocity variable is proposed based on analytical calculations of the kinetic response of a harmonic oscillator subjected to friction and noise. The new companion velocity to the GJF method is demonstrated to yield exact and time-step-independent kinetic responses for, e.g. kinetic energy, its fluctuations, and Green-Kubo diffusion based on velocity autocorrelations. This observation allows for a new and convenient Leap-Frog algorithm, which efficiently and exactly represents statistical measures of both kinetic and configurational properties at any time step within the stability limit for systems in linear and harmonic potentials. We outline the simplicity of the algorithm and demonstrate its attractive time-step-independent features for nonlinear and complex systems through applications to a one-dimensional nonlinear oscillator and three-dimensional Molecular Dynamics.

GRAPHICAL ABSTRACT

KEYWORDS:

• Molecular dynamics
• discrete-time langevin equations
• Størmer-Verlet algorithms
• computational statistical mechanics
• stochastic thermostats

Disclosure statement

No potential conflict of interest was reported by the authors.