Fourier Acceleration of Langevin Molecular Dynamics

Details Fourier Acceleration of Langevin Molecular Dynamics Fourier Acceleration of Langevin Molecular Dynamics

2000-01-28

arxiv.org/abs/cond-mat/0001418v1

Phys.Rev. E64 (2001) 066704

Physics

Condensed Matter

Statistical Mechanics

11 pages, two illustrations included using graphicx

Scientific paper

10.1103/PhysRevE.64.066704

Fourier acceleration has been successfully applied to the simulation of lattice field theories for more than a decade. In this paper, we extend the method to the dynamics of discrete particles moving in continuum. Although our method is based on a mapping of the particles' dynamics to a regular grid so that discrete Fourier transforms may be taken, it should be emphasized that the introduction of the grid is a purely algorithmic device and that no smoothing, coarse-graining or mean-field approximations are made. The method thus can be applied to the equations of motion of molecular dynamics (MD), or its Langevin or Brownian variants. For example, in Langevin MD simulations our acceleration technique permits a straightforward spectral decomposition of forces so that the long-wavelength modes are integrated with a longer time step, thereby reducing the time required to reach equilibrium or to decorrelate the system in equilibrium. Speedup factors of up to 30 are observed relative to pure (unaccelerated) Langevin MD. As with acceleration of critical lattice models, even further gains relative to the unaccelerated method are expected for larger systems. Preliminary results for Fourier-accelerated molecular dynamics are presented in order to illustrate the basic concepts. Possible extensions of the method and further lines of research are discussed.

Affiliated with

Also associated with

No associations

Rating

Fourier Acceleration of Langevin Molecular Dynamics does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Fourier Acceleration of Langevin Molecular Dynamics, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Fourier Acceleration of Langevin Molecular Dynamics will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-336228