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We introduce a novel simple algorithm for thermostatting path integralmolecular dynamics (PIMD) with the Langevin equation. The stagingtransformation of path integral beads is employed for demonstration. Theoptimum friction coefficients for the staging modes in the free particle limitare used for all systems. In comparison to the path integral Langevin equation(PILE) thermostat, the new algorithm exploits a different order of splittingfor the phase space propagator associated to the Langevin equation. While theerror analysis is made for both algorithms, they are also employed in the PIMDsimulations of three realistic systems (the H2O molecule, liquid para-hydrogen,and liquid water) for comparison. It is shown that the new thermostat increasesthe time interval of PIMD by a factor of 4~6 or more for achieving the sameaccuracy. In addition, supplemental material shows the error analysis made forthe algorithms when the normal-mode transformation of path integral beads isused.

A simple and accurate algorithm for path integral molecular dynamics with the Langevin thermostat