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A class of trigonometric integrator is proposed for the constrained ringpolymer Hamiltonian dynamics, arising from the path integral moleculardynamics. The integrator is formulated by the composition of flows, therebyintegrating the Cartesian equations of motions under normal mode representationand preserving the holonomic constraints by iterations. It is illustrated thatthe trigonometric method can preserve the symplectic structure andtime-reversibility, and its near-conservation of Hamiltonian is analyzed in theframework of modulated Fourier expansion analysis. Numerical examplesillustrating its stability are presented using the SPC/E force field at 298K.

A trigonometric integrator for the constrained ring polymer Hamiltonian dynamics