Construction of high-order force-gradient algorithms for integration of motion in classical and quantum systems

I. P. Omelyan, I. M. Mryglod, and R. Folk
Phys. Rev. E 66, 026701 – Published 2 August 2002
PDFExport Citation

Abstract

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 proposed 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 one 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 advanced 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 100000 times with respect to those of the standard fourth-order-based iteration approach.

  • Received 5 November 2001

DOI:https://doi.org/10.1103/PhysRevE.66.026701

©2002 American Physical Society

Authors & Affiliations

I. P. Omelyan1,2, I. M. Mryglod1,2, and R. Folk2

  • 1Institute for Condensed Matter Physics, 1 Svientsitskii Street, UA-79011 Lviv, Ukraine
  • 2Institute for Theoretical Physics, Linz University, A-4040 Linz, Austria

References (Subscription Required)

Click to Expand
Issue

Vol. 66, Iss. 2 — August 2002

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review E

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×