A trigonometric integrator for the constrained ring polymer Hamiltonian dynamics

Abstract

A class of trigonometric integrator is proposed for the constrained ring polymer Hamiltonian dynamics, arising from the path integral molecular dynamics. The integrator is formulated by the composition of flows, thereby integrating the Cartesian equations of motions under normal mode representation and preserving the holonomic constraints by iterations. It is illustrated that the trigonometric method can preserve the symplectic structure and time-reversibility, and its near-conservation of Hamiltonian is analyzed in the framework of modulated Fourier expansion analysis. Numerical examples illustrating its stability are presented using the SPC/E force field at 298K.