Accelerating the convergence of path integral dynamics with a generalized Langevin equation

Details Accelerating the convergence of path integral dynamics with a generalized Langevin equation Accelerating the convergence of path integral dynamics with a generalized Langevin equation

2012-02-18

arxiv.org/abs/1202.4093v1

Journal of Chemical Physics, Volume 134, Issue 8, pp. 084104-084104-9 (2011)

Physics

Computational Physics

Scientific paper

10.1063/1.3556661

The quantum nature of nuclei plays an important role in the accurate modelling of light atoms such as hydrogen, but it is often neglected in simulations due to the high computational overhead involved. It has recently been shown that zero-point energy effects can be included comparatively cheaply in simulations of harmonic and quasi-harmonic systems by augmenting classical molecular dynamics with a generalized Langevin equation (GLE). Here we describe how a similar approach can be used to accelerate the convergence of path integral (PI) molecular dynamics to the exact quantum mechanical result in more strongly anharmonic systems exhibiting both zero point energy and tunnelling effects. The resulting PI-GLE method is illustrated with applications to a double-well tunnelling problem and to liquid water.

Affiliated with

Also associated with

No associations

Rating

Accelerating the convergence of path integral dynamics with a generalized Langevin equation 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 Accelerating the convergence of path integral dynamics with a generalized Langevin equation, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Accelerating the convergence of path integral dynamics with a generalized Langevin equation will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-33423