Implementation of energy and force grids in molecular simulations of porous materials
Y. A. Ran (Universiteit van Amsterdam)
Joseph Tapia (University of Massachusetts)
Shrinjay Sharma (Eindhoven University of Technology)
Peng Bai (University of Massachusetts)
Sofia Calero (Eindhoven University of Technology)
T.J.H. J. H. Vlugt (TU Delft - Process and Energy)
David Dubbeldam (Universiteit van Amsterdam)
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Abstract
Adsorption simulations often assume a rigid framework, which can be exploited by replacing the expensive framework-adsorbate energy/force evaluation by interpolation of a precomputed energy grid. We present the implementation in RASPA3 of a triquintic interpolation algorithm by Boateng and Bradach and compare it to the tricubic algorithm of Lekien and Marsden. We extended the scheme to interpolation in fractional space to facilitate interpolation of non-rectangular frameworks and evaluated the accuracy. We find that the use of grids is advantageous for larger systems and/or large cutoffs, but generally the efficiency gains are modest (a factor of 2–5).
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