Solution of three-dimensional reference interaction site model and hypernetted chain equations for simple point charge water by modified method of direct inversion in iterative subspace

We proposed a modified procedure of the direct inversion in the iterative s ubspace (DIIS) method to accelerate convergence in the integral equation th eory of Liquids. We update the DIIS basis vectors at each iterative step by using the approximate residual obtained in the DIIS extrapolation. The pro cedure is tested by solving the-dimensional (3-D) generalization of the ref erence interaction site model equation together with the hypernetted chain closure, as well as their 1-D version. We calculated the 3-D site distribut ion of water, represented by the simple point charge model, around one wate r molecule considered as a central particle. (C) 1999 John Wiley & Sons, In c.