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  • Title: Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion: Application to fluoride ion-water cluster.
    Author: Suzuki K, Tachikawa M, Shiga M.
    Journal: J Chem Phys; 2010 Apr 14; 132(14):144108. PubMed ID: 20405986.
    Abstract:
    We propose an efficient path integral hybrid Monte Carlo (PIHMC) method based on fourth-order Trotter expansion. Here, the second-order effective force is employed to generate short trial trajectories to avoid computationally expensive Hessian matrix, while the final acceptance is judged based on fourth-order effective potential. The computational performance of our PIHMC scheme is compared with that of conventional PIHMC and PIMD methods based on second- and fourth-order Trotter expansions. Our method is applied to on-the-fly ab initio PIHMC calculation of fluoride ion-water complexes, F(-)(H(2)O) and F(-)(D(2)O), at ambient temperature, particularly focusing on the geometrical isotope effect.
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