Efficient solution of liquid state integral equations using the Newton-GMRES algorithm

We present examples of the accurate, robust and efficient solution of Ornstein-Zernike type integral equations which describe the structure of both homogeneous and inhomogeneous fluids. In this work we use the Newton-GMRES algorithm as implemented in the public-domain nonlinear Krylov solvers NKSOL [P. Brown, Y. Saad, SIAM J. Sci. Stat. Comput. 11 (1990) 450] and NITSOL [M. Pernice, H.F. Walker, SIAM J. Sci. Comput. 19 (1998) 302]. We compare and contrast this method with more traditional approaches in the literature, using Picard iteration (successive-substitution) and hybrid Newton-Raphson and Picard methods, and a recent vector extrapolation method [H.H.H. Homeier, S. Rast, H. Krienke, Comput. Phys. Commun. 92 (1995) 188]. We find that both the performance and ease of implementation of these nonlinear solvers recommend them for the solution of this class of problem. (C) 1999 Elsevier Science B.V. All rights reserved.