Multiscale modeling of chemical systems has gained popularity as it is highly efficient at describing chemical phenomena. Computational scaling difficulties arise due to the large expense of the quantum mechanical (QM) calculations that are necessary to describe many systems. Employing fast numerical interpolations based on the QM potential energy and force surfaces is a powerful way of reducing this computational load. The Accelerated Molecular Dynamics with Chemistry (AMolDC) code is a method that performs such interpolations of QM surfaces for direct-dynamic simulations of complex chemical systems. Work was done to optimize maximum error constraints of the interpolant and to examine the acceleration of the optimized method. The accurate numerical interpolations resulted in linear scaling as a function of system size for the hydrated benzene systems that were examined.

Computational studies of quantum mechanical calculations of benzene and water using multiscale chemical simulations

245th National Meeting (2013)

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