Efficient and accurate continuum solvation models

• Applicant: Professor Dr. Benjamin Stamm
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Mathematics
• Term: since 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 440641818

Continuum solvation models (CSM) are widely used in Quantum Mechanical (QM) calculations to take environ- mental effects, caused by polarizable solvents, into account. CSMs are invented for small systems where the associated computational effort is negligible compared to the QM-computations. With many recent advances, such as improved hardware, linear scaling methods or efficient semi-empirical models, the computational part devoted to the CSM has become a bottleneck. A domain-decomposition strategy for the COSMO solvation model (ddCOSMO) proposed by the PI is linearly scaling with respect to the size of the solute molecule and is overall very efficient allowing to consider medium to large-sized solutes. But recent applications revealed that the assumption of the cavity being modelled as a union of scaled van der Waals spheres yields nonphysical results suggesting the Solvent Excluded Surface as a physically more meaningful definition of the solute’s cavity. Recently, the PI has analyzed the SES and proposed a proof of concept of a new domain decomposition-strategy for a SES-based solvation model having the potential to become an accurate and efficient solvation model for medium to large molecules. Goal of this project is to develop this proof of concept to a fully functional and mature tool in theoretical chemistry, including the derivation of an efficient solution strategy and the calculation from the solvent to first and second derivatives.

• DFG Programme: Research Grants
• International Connection: Italy
• Cooperation Partner: Dr. Filippo Lipparini