Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding

The coupling between the quantum (QM) and classical (MM) regions is often one of the computational bottlenecks when applying polarizable QM/MM to computational spectroscopy. In this Article, we explore three strategies to approximate the QM/MM coupling based on multipole expansion techniques. The implementations of these approximations are benchmarked in terms of both accuracy and computational efficiency and are furthermore applied to the calculation of spectroscopic properties including both one- and two-photon absorption strengths. We show that the proposed strategies provide significant computational savings without compromising the accuracy of the calculated spectroscopic properties.

Automated summary

The article explores three strategies to approximate the QM/MM coupling based on multipole expansion techniques, benchmarking the implementations for accuracy and computational efficiency in calculating spectroscopic properties. The proposed strategies provide significant computational savings without compromising the accuracy of the calculated spectroscopic properties.