Recently, we developed a thermodynamically optimized integral equation method which has been successfully tested on both simple and homonuclear diatomic Lennard-Jones fluids [J. Chem. Phys. 2007, 126, 124107]. The systematic evaluation of correlation functions required by the optimization of the chemical potential has shown a clear need for more efficient algorithms to solve these integral equations. In the present paper we introduce a highperformance algorithm which is found to be faster and more efficient than the direct Picard iteration. Here we have utilized this to solve the aforementioned optimized theory for molecules more complex than those considered previously. We analyzed representative models for heteronuclear diatomic and triatomic polar molecular fluids. We include results for several modified SPC-like models for water, obtaining site-site correlation functions in good agreement with simulation data.
ASJC Scopus subject areas
- Computer Science Applications
- Physical and Theoretical Chemistry