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Accelerated path integral methods for atomistic simulations at ultra-low temperatures
Journal of Chemical Physics
Path integral methods provide a rigorous and systematically convergent framework to include the quantum mechanical nature of atomic nuclei in the evaluation of the equilibrium properties of molecules, liquids or solids at finite temperature. Such nuclear quantum effects often are already significant for light nuclei at room temperature, but become crucial at cryogenic temperatures such as those provided by superfluid helium as a solvent. Unfortunately, the cost of converged path integraldoi:10.1063/1.4959602 pmid:27497533 fatcat:blpa7rjwjze3xbobin7wakveku