New applications of integral equations methods for solvation continuum models: ionic solutions and liquid crystals |
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Authors: | Eric Cancès Benedetta Mennucci |
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Institution: | (1) CERMICS, Ecole Nationale des Ponts et Chaussées, 6 & 8 Avenue Blaise Pascal, Cité Descartes, Champs‐sur‐Marne, 77455 Marne‐la‐Vallée Cedex 2, France;(2) Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento, 35, 56216 Pisa, Italy |
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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 revised version was published online in July 2006 with corrections to the Cover Date. |
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