A fully-polarizable KS-DFT/AMOEBA embedding scheme for plane wave basis sets through the MiMiC framework - Archive ouverte HAL
Pré-Publication, Document De Travail Année : 2024

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

Résumé

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.
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Dates et versions

hal-04639146 , version 1 (08-07-2024)

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Sonata Kvedaravičiūtė, Andrej Antalík, Olivier Adjoua, Thomas Plé, Louis Lagardère, et al.. A fully-polarizable KS-DFT/AMOEBA embedding scheme for plane wave basis sets through the MiMiC framework. 2024. ⟨hal-04639146⟩
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