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It is now established that nuclear quantum motion plays an important role indetermining water's hydrogen bonding, structure, and dynamics. Such effects areimportant to include in density functional theory (DFT) based moleculardynamics simulation of water. The standard way of treating nuclear quantumeffects, path integral molecular dynamics (PIMD), multiplies the number ofenergy/force calculations by the number of beads required. In this work weintroduce a method whereby PIMD can be incorporated into a DFT simulation withlittle extra cost and little loss in accuracy. The method is based on the manybody expansion of the energy and has the benefit of including a monomer levelcorrection to the DFT energy. Our method calculates intramolecular forces usingthe highly accurate monomer potential energy surface developed byPartridge-Schwenke, which is cheap to evaluate. Intermolecular forces andenergies are calculated with DFT only once per timestep using the centroidpositions. We show how our method may be used in conjunction with a multipletime step algorithm for an additional speedup and how it relates to ringpolymer contraction and other schemes that have been introduced recently tospeed up PIMD simulations. We show that our method, which we call "monomerPIMD", correctly captures changes in the structure of water found in a fullPIMD simulation but at much lower computational cost.

physical chemistry chemical physics/pccp. physical chemistry chemical physics

Using a monomer potential energy surface to perform approximate path  integral molecular dynamics simulation of ab-initio water with near-zero  added cost