A combined on-the-fly/interpolation procedure for evaluating energy values needed in molecular simulations

We propose an algorithm for molecular dynamics or Monte Carlo simulations that uses an interpolation procedure to estimate potential energy values from energies and gradients evaluated previously at points of a simplicial mesh. We chose an interpolation procedure that is exact for harmonic systems and considered two possible mesh types: Delaunay triangulation and an alternative anisotropic triangulation designed to improve performance in anharmonic systems. The mesh is generated and updated on the fly during the simulation. The procedure is tested on two-dimensional quartic oscillators and on the path integral Monte Carlo evaluation of the HCN/DCN equilibrium isotope effect.

Published in:
The Journal of Chemical Physics, 151, 17, 174116
Nov 07 2019
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 Record created 2019-11-11, last modified 2020-04-20

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