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
✍ Scribed by Kovalenko, Andriy; Ten-no, Seiichiro; Hirata, Fumio
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 317 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
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. The Ž . procedure is tested by solving the 3-dimensional 3-D generalization of the reference interaction site model equation together with the hypernetted chain closure, as well as their 1-D version. We calculated the 3-D site distribution of water, represented by the simple point charge model, around one water molecule considered as a central particle.