On the construction of high-order force gradient algorithms for integration of motion in classical and quantum systems

Details On the construction of high-order force gradient algorithms for integration of motion in classical and quantum systems On the construction of high-order force gradient algorithms for integration of motion in classical and quantum systems

2001-11-04

arxiv.org/abs/cond-mat/0111055v1

Physics

Condensed Matter

Statistical Mechanics

23 pages, 2 figures; submitted to Phys. Rev. E

Scientific paper

10.1103/PhysRevE.66.026701

A consequent approach is proposed to construct symplectic force-gradient algorithms of arbitrarily high orders in the time step for precise integration of motion in classical and quantum mechanics simulations. Within this approach the basic algorithms are first derived up to the eighth order by direct decompositions of exponential propagators and further collected using an advanced composition scheme to obtain the algorithms of higher orders. Contrary to the scheme by Chin and Kidwell [Phys. Rev. E 62, 8746 (2000)], where high-order algorithms are introduced by standard iterations of a force-gradient integrator of order four, the present method allows to reduce the total number of expensive force and its gradient evaluations to a minimum. At the same time, the precision of the integration increases significantly, especially with increasing the order of the generated schemes. The algorithms are tested in molecular dynamics and celestial mechanics simulations. It is shown, in particular, that the efficiency of the new fourth-order-based algorithms is better approximately in factors 5 to 1000 for orders 4 to 12, respectively. The results corresponding to sixth- and eighth-order-based composition schemes are also presented up to the sixteenth order. For orders 14 and 16, such highly precise schemes, at considerably smaller computational costs, allow to reduce unphysical deviations in the total energy up in 100 000 times with respect to those of the standard fourth-order-based iteration approach.

Affiliated with

Also associated with

No associations

Rating

On the construction of high-order force gradient algorithms for integration of motion in classical and quantum systems 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 On the construction of high-order force gradient algorithms for integration of motion in classical and quantum systems, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and On the construction of high-order force gradient algorithms for integration of motion in classical and quantum systems will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-332283