Polarizable Embedding without Artificial Boundary Polarization

Sonata Kvedaravičiūtė*, David Carrasco-Busturia, Klaus B. Møller, Jógvan Magnus Haugaard Olsen*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

We present a fully self-consistent polarizable embedding (PE) model that does not suffer from unphysical boundary polarization. This is achieved through the use of the minimum-image convention (MIC) in the induced electrostatics. It is a simple yet effective approach that includes a more physically accurate description of the polarization throughout the molecular system. Using PE with MIC (PE-MIC), we shed new light on the limitations of commonly employed cutoff models, such as the droplet model, when used in PE calculations. Specifically, we investigate the effects of the unphysical polarization at the outer boundary by comparing induced dipoles and the associated electrostatic potentials, as well as some optical properties of solute-solvent and biomolecular systems. We show that the magnitude of the inaccuracies caused by the unphysical polarization depends on multiple parameters: the nature of the quantum subsystem and of the environment, the cutoff model and distance, and the calculated property.

Original languageEnglish
JournalJournal of Chemical Theory and Computation
Volume19
Pages (from-to)5122-5141
ISSN1549-9618
DOIs
Publication statusPublished - 2023

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