Fast algorithms for implicit solvation models

Eric Cances
École Nationale des Ponts-et-Chaussées
Applied Mathematics

Implicit solvation models are empirical models which can easily be coupled to quantum or classical molecular models to take environmental effects into account. In this talk, I will first briefly review different implicit solvent models used to simulate molecules in various environments: dielectric liquids, ionic solutions, metallic surfaces, ... I will then present a new domain decomposition approach based on an integral formulation of Schwarz's alternating direction method for boundary value problems. This approach is extremely effective to simulate molecules composed of thousands of atoms, and the so-obtained potential energy surfaces are smooth, which is a critical property to perform geometry optimization and molecular dynamics simulations. This is a joint work with F. Lipparini, Y. Maday and B. Stamm (University Paris 6), and B. Mennucci (University of Pisa).

Presentation (PDF File)

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