Improvements of DRISM calculations: symmetry reduction and hybrid algorithms

Abstract

We present a symmetry-reduced version of the dielectrically-consistent reference interaction site model (DRISM) equation and an adaptation of the Labík–Malijevský–Voňka hybrid algorithm for its numerical solution. This approach is used for the calculation of site–site correlation functions of water, acetone and a water–acetone mixture. Compared to the traditional Picard iteration of non-reduced DRISM theories, savings of more than 90% in computational time are obtained. The resulting site–site pair-correlation functions are in reasonable agreement with computer simulations.