Palindromic 3-stage splitting integrators, a roadmap Articles uri icon

publication date

  • October 2017

start page

  • 340

end page

  • 355

volume

  • 346

International Standard Serial Number (ISSN)

  • 0021-9991

Electronic International Standard Serial Number (EISSN)

  • 1090-2716

abstract

  • 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.

keywords

  • splitting algorithms; verlet integrator; molecular dynamics; partial differential equations; hamiltonian monte carlo