Flexible Multipole Moments in Smooth Particle Mesh Ewald

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Abstract

The smooth particle mesh Ewald sum is extended with additional force terms that arise from so-called flexible multipole
moments. These are multipole moments (of any rank) that depend explicitly on atomic positions in some local environment
that can be made arbitrarily large. By introducing explicit dependence on atomic positions, flexible multipole
moments are polarised by their local environment, allowing both intramolecular and intermolecular polarisation to be
captured. Multipolar torques are discussed in detail and it is shown that they arise naturally in the presented framework.
Furthermore, we give details of how we validated our implementation of the flexible smooth particle mesh Ewald sum
by considering two mathematical limits of the smooth particle mesh Ewald summation.

Bibliographical metadata

Original languageEnglish
JournalThe Journal of chemical physics
Publication statusPublished - 2022