Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference interaction site model approach

Solution of three-dimensional reference

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

✍ Kovalenko, Andriy; Ten-no, Seiichiro; Hirata, Fumio 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 317 KB 👁 2 views

We proposed a modified procedure of the direct inversion in the ## Ž . iterative subspace DIIS method to accelerate convergence in the integral equation theory of liquids. We update the DIIS basis vectors at each iterative step by using the approximate residual obtained in the DIIS extrapolation.