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- W1204184801 abstract "We construct an accurate imaginary time propagator for path integral Monte Carlo simulations for heterogeneous systems consisting of a mixture of atoms and molecules. We combine the pair density approximation, which is highly accurate but feasible only for the isotropic interactions between atoms, with the Takahashi–Imada approximation for general interactions. We present finite temperature simulations results for energy and structure of molecules–helium clusters X4He20 (XHCCH and LiH) which show a marked improvement over the Trotter approximation which has a 2nd-order time step bias. We show that the 4th-order corrections of the Takahashi–Imada approximation can also be applied perturbatively to a 2nd-order simulation." @default.
- W1204184801 created "2016-06-24" @default.
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- W1204184801 date "2015-11-01" @default.
- W1204184801 modified "2023-10-18" @default.
- W1204184801 title "Combination of the pair density approximation and the Takahashi–Imada approximation for path integral Monte Carlo simulations" @default.
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- W1204184801 doi "https://doi.org/10.1016/j.jcp.2015.08.020" @default.
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