A method of generating energy and force interpolations from prior on-the-fly quantum mechanical (QM) energy and atomic forces is presented. The interpolant has properties of being local, adaptable, canonical, and completely general. Single molecule numerical studies were performed on diverse chemical species ranging in size from 3 to 26 atoms, including saturated and unsaturated hydrocarbon rings and chains containing a variety of functional group moieties. Direct dynamic QM simulations were performed that examined the accuracy of the interpolated energy and forces, the conservation of energy, and CPU savings. Computational studies examining the acceleration in simulations due to the interpolant for gas-phase systems of 100s to 1000s of atoms were also performed.

Accurate, on-the-fly interpolation of quantum mechanical energy and forces of large systems incorporated into an adaptive multi-level QM/MM simulation tool

251st National Meeting (2016)

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