A fully-polarizable KS-DFT/AMOEBA embedding scheme for plane wave basis sets through the MiMiC framework

In this work, we present the development of a fully-polarizable KS-DFT/AMOEBA embedding scheme for delocalized basis sets such as plane-waves and real-space grids. The augmented problem of electron spill-out inherent to a polarizable QM/MM implementation with plane-wave basis sets is addressed and the periodicity for the MM subsystem is taken into account, as implemented in the Tinker-HP software. We discuss the software design and how computational efficiency is enabled through the interoperable multiscale simulation framework MiMiC. The implementation is validated on QM/MM energies for dimer systems and a quantitative assessment of molecular dipoles of embedded solutes in order to estimate the magnitude of errors related to the damping parameters used in the model.