Improvements of DRISM calculations: symmetry reduction and hybrid algorithms

摘要

We present a symmetry-reduced version of the dielectrically-consistent reference interaction site model (DRISM) equation and an adaptation of the Labi'k-Malijevsky-Vonka 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.