Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion: Application to fluoride ion-water cluster.
作者： Kimichi Suzuki , Masanori Tachikawa , Motoyuki Shiga
DOI: 10.1063/1.3367724
关键词:
摘要: 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 avoid computationally expensive Hessian matrix, while final acceptance judged potential. The computational performance of our PIHMC scheme compared with that conventional and PIMD methods second- expansions. Our applied on-the-fly ab initio calculation fluoride ion-water complexes, F−(H2O) F−(D2O), at ambient temperature, particularly focusing geometrical isotope effect.
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