Mathematical and Numerical Aspects of Quantum Dynamics

How to make continuum solvation incredibly fast in a few simple steps

Yvon Maday

University of Paris VI


Continuum Solvation models (CSMs) are nowadays part of the standard toolbox of computational chemists. Historically, in the quantum chemistry community, polarizable CSMs such as the Polarizable Continuum Model (PCM) or the Conductor-like Screening Model (COSMO) have been developed as a cheap, but physically sound way, to include solvation effects in the quantum mechanical (QM) description of a molecule and its properties. Polarizable CSM have been used successfully in a large number of different applications and are a standard feature of most quantum chemistry codes. Polarizable CSM have not had the same success in Molecular Dynamics (MD) applications, as their computational cost makes them incompatible with the usual time frame of these simulations. Recently, a new paradigm has been introduced for the solution of the COSMO equations. The new algorithm, called ddCOSMO, is based on domain decomposition (dd) and exhibits linear scaling and an overall very limited computational cost. With respect to existing implementations of CSM, ddCOSMO is two to three orders of magnitude faster, effectively allowing the use of a polarizable CSM for large systems and time dependent problems. We shall present in this talk the basics of the approach, the performances including coupling with QM and MD codes together with extensions to various definition of the molecular cavity and to Poisson-Boltzmann Solvation Models.

In collaboration with Eric Cancès, Paolo Gatto, Louis Lagardère, Filippo Lipparini, Benedetta Mennucci, Jean-Philip Piquemal, Chaoyu Quan, Giovanni Scalmani, Benjamin Stamm.