Efficient and accurate continuum solvation models

连续介质溶剂化模型（CSM）在量子力学（QM）计算中被广泛应用，以考虑可极化溶剂引起的环境效应。CSM是为小型系统而发明的，其中相关联的计算工作与QM计算相比可以忽略不计。随着许多最新的进展，如改进的硬件，线性缩放方法或有效的半经验模型，计算部分专门用于CSM已成为一个瓶颈。PI提出的COSMO溶剂化模型（ddCOSMO）的域分解策略相对于溶质分子的大小线性缩放，并且总体上非常有效，可以考虑中等至大尺寸的溶质。但最近的应用表明，假设的腔被建模为一个联盟的缩放货车范德华球产生非物理的结果表明溶剂排除表面作为一个物理上更有意义的定义溶质的腔。最近，PI分析了SES，并提出了一种新的结构域分解策略的概念证明，该策略用于基于SES的溶剂化模型，该模型有可能成为中到大分子的准确和有效的溶剂化模型。该项目的目标是将此概念验证开发为理论化学中功能齐全且成熟的工具，包括推导有效的解决方案策略以及从溶剂到一阶和二阶导数的计算。

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.