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

This is the authors' abstract. We don't add key points for this paper.

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.