Title: Accurate and fast interpolations of quantum mechanical energy and force surfaces for large molecular systems
Presenter: Michael Salazar
Affiliation: Union University
Abstract: A method is introduced and examined that makes use of a non-uniform multidimensional grid of quantum mechanical (QM) energy and force data to produce an interpolation of these quantities at any point on that grid. Errors in the interpolant (INT) are quantified for a variety of diverse chemical species, including saturated and unsaturated hydrocarbon rings and chains that contain a variety of functional group moities. Simulations employing QM/INT calculations were performed that examined the energy conservation properties, errors in the interpolant, and the tremendous computational savings achieved with the method.