Efficient and accurate continuum solvation models

连续介质溶剂化模型（CSM）被广泛应用于量子力学（QM）计算中，以考虑由极化溶剂引起的环境效应。csm是为小型系统而发明的，与qm计算相比，相关的计算工作量可以忽略不计。随着近年来硬件的改进、线性缩放方法或高效的半经验模型等方面的进步，CSM的计算部分已经成为瓶颈。PI提出的COSMO溶剂化模型（ddCOSMO）的区域分解策略与溶质分子的大小成线性比例，总体上非常有效，可以考虑中到大尺寸的溶质。但最近的应用表明，将溶质腔建模为尺度范德华球的结合的假设产生了非物理结果，表明溶剂排除表面是溶质腔的物理更有意义的定义。最近，PI对SES进行了分析，并提出了一种新的基于SES的溶剂化模型的结构域分解策略的概念证明，该模型有可能成为一种准确有效的中大分子溶剂化模型。该项目的目标是将这一概念证明发展成为理论化学中功能齐全且成熟的工具，包括推导有效的溶液策略以及从溶剂到一阶和二阶衍生物的计算。

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.