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

Abstract

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 which 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 HCN/DCN equilibrium isotope effect.

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