Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework
Abstract
We present a multiwavelet-based implementation of a quantum/classical polarizable continuum model. The solvent model uses a diffuse solute-solvent boundary and a position-dependent permittivity, lifting the sharp-boundary assumption underlying many existing continuum solvation models. We are able to include both surface and volume polarization effects in the quantum/classical coupling, with guaranteed precision, due to the adaptive refinement strategies of our multiwavelet implementation. The model can account for complex solvent environments and does not need a posteriori corrections for volume polarization effects. We validate our results against a sharp-boundary continuum model and find very good correlation of the polarization energies computed for the Minnesota solvation database.
Cite
@article{arxiv.2211.02461,
title = {Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework},
author = {Gabriel A. Gerez S. and Roberto Di Remigio Eikås and Stig Rune Jensen and Magnar Bjørgve and Luca Frediani},
journal= {arXiv preprint arXiv:2211.02461},
year = {2023}
}