The efficiency of the iterative Monte Carlo (IMC) path integral methodology for complex time correlation functions is increased through the use of optimal grids, which are sampled from paths that span the entire path integral necklace. The two-bead marginal distributions required in each step of the IMC iteration are obtained from a recursive procedure. Applications to one-dimensional and multi-dimensional model systems illustrate the enhancement in stability effected by the use of grids based on whole-necklace sampling.
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Research Article| September 17 2010
Iterative Monte Carlo path integral with optimal grids from whole-necklace sampling
Vikram Jadhao, Nancy Makri; Iterative Monte Carlo path integral with optimal grids from whole-necklace sampling. J. Chem. Phys. 21 September 2010; 133 (11): 114105. https://doi.org/10.1063/1.3476462
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