Palindromic 3-stage splitting integrators, a roadmap

JOURNAL OF COMPUTATIONAL PHYSICS

卷:346

Article

Campos, Cedric M.^1,3,4  Sanz-Serna, J. M.² 

[1] Univ Yachay Tech, Dept Matemat, Hda San Jose S-N, Urcuqui 100115, Ecuador

[2] Univ Carlos III Madrid, Dept Matemat, Ave Univ 30, E-28911 Leganes, Madrid, Spain

[3] Univ Valladolid, Dept Matemat Aplicada, Paseo Belen 7, E-47011 Valladolid, Spain

[4] Univ Valladolid, IMUVA, Paseo Belen 7, E-47011 Valladolid, Spain

关键词: Splitting algorithms;    Verlet integrator;    Molecular dynamics;    Partial differential equations;    Hamiltonian Monte Carlo;   

DOI  :  10.1016/j.jcp.2017.06.006

来源: Elsevier

【 摘 要 】

The implementation of multi-stage splitting integrators is essentially the same as the implementation of the familiar Strang/Verlet method. Therefore multi-stage formulas may be easily incorporated into software that now uses the Strang/Verlet integrator. We study in detail the two-parameter family of palindromic, three-stage splitting formulas and identify choices of parameters that may outperform the Strang/Verlet method. One of these choices leads to a method of effective order four suitable to integrate in time some partial differential equations. Other choices may be seen as perturbations of the Strang method that increase efficiency in molecular dynamics simulations and in Hybrid Monte Carlo sampling. (C) 2017 Elsevier Inc. All rights reserved.

【 授权许可】

Free