Abstract
We present a new method for solving numerically the equations associated with solvation continuum models, which also works when the solvent is an anisotropic dielectric or an ionic solution. This method is based on the integral equation formalism. Its theoretical background is set up and some numerical results for simple systems are given. This method is much more effective than three‐dimensional methods used so far, like finite elements or finite differences, in terms of both numerical accuracy and computational costs.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
R. Cammi and J. Tomasi, J. Chem. Phys. 100 (1994) 7495.
E. Cancès and B. Mennucci, J. Chem. Phys., in press.
E. Cancès, B. Mennucci and J. Tomasi, J. Chem. Phys. 107 (1997) 3032.
M. Cossi, B. Mennucci and R. Cammi, J. Comput. Chem. 17 (1996) 57.
W. Hackbusch, Integral Equations – Theory and Numerical Treatment (Birkhäuser, Basel, 1995).
B. Mennucci, M. Cossi and J. Tomasi, J. Chem. Phys. 102 (1995) 6837.
B. Mennucci, M. Cossi and J. Tomasi, J. Phys. Chem. 100 (1996) 1807.
S. Miertuš, E. Scrocco and J. Tomasi, Chem. Phys. 55 (1981) 117.
M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S.J. Su, T.L. Windus, M. Dupuis and J.A. Montgomery, J. Comput. Chem. 14 (1993) 1347.
K. Sharp, J. Comput. Chem. 12 (1991) 454.
J. Tomasi and M. Persico, Chem. Rev. 94 (1994) 2027.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Cancès, E., Mennucci, B. New applications of integral equations methods for solvation continuum models: ionic solutions and liquid crystals. Journal of Mathematical Chemistry 23, 309–326 (1998). https://doi.org/10.1023/A:1019133611148
Issue Date:
DOI: https://doi.org/10.1023/A:1019133611148