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• W2036001087 endingPage "094102" @default.
• W2036001087 startingPage "094102" @default.
• W2036001087 abstract "A quantum simulation of an imaginary time path integral typically requires around n times more computational effort than the corresponding classical simulation, where n is the number of ring polymer beads (or imaginary time slices) used in the calculation. It is however possible to improve on this estimate by decomposing the potential into a sum of slowly and rapidly varying contributions. If the slowly varying contribution changes only slightly over the length scale of the ring polymer, it can be evaluated on a contracted ring polymer with fewer than the full n beads (or equivalently on a lower order Fourier decomposition of the imaginary time path). Here we develop and test this idea for systems with polarizable force fields. The development consists of iterating the induction on the contracted ring polymer and applying an appropriate transformation to obtain the forces on the original n beads. In combination with a splitting of the Coulomb potential into its short- and long-range parts, this results in a method with little more than classical computational effort in the limit of large system size. The method is illustrated with simulations of liquid water at 300 K and hexagonal ice at 100 K using a recently developed flexible and polarizable Thole-type potential energy model." @default.
• W2036001087 created "2016-06-24" @default.
• W2036001087 creator A5049335042 @default.
• W2036001087 creator A5061877658 @default.
• W2036001087 creator A5069747836 @default.
• W2036001087 date "2009-01-01" @default.
• W2036001087 modified "2023-09-26" @default.
• W2036001087 title "A fast path integral method for polarizable force fields" @default.
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• W2036001087 doi "https://doi.org/10.1063/1.3216520" @default.
• W2036001087 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19739844" @default.
• W2036001087 hasPublicationYear "2009" @default.
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