Improvements of DRISM calculations: symmetry reduction and hybrid algorithms.
We present a symmetry-reduced version of the dielectrically-consistent reference interaction site model (DRISM) equation and an adaptation of the Labík-Malijevský-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.
Woelki
Stefan
S
Institute of Analytical Chemistry, Chemo- and Biosensors, University of Regensburg, D-93040 Regensburg, Germany. stefan.woelki@chemie.uni-regensburg.de
Kohler
Hans-Helmut
HH
Krienke
Hartmut
H
Schmeer
Georg
G
D000096:Acetone / Q000737:chemistry; D000465:Algorithms; D003198:Computer Simulation; D008956:Models, Chemical; D009010:Monte Carlo Method; D013997:Time Factors; D014867:Water / Q000737:chemistry
D014867:Water; D000096:Acetone