Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework

TL;DR

This paper introduces a multiwavelet-based continuum solvation model that uses a diffuse boundary and adaptive refinement, enabling precise quantum/classical coupling without sharp boundary assumptions.

Contribution

It presents a novel implementation of a polarizable continuum model using multiwavelets, allowing for accurate and flexible solvent environment simulations with guaranteed precision.

Findings

Good correlation with sharp-boundary models on the Minnesota database

Able to include both surface and volume polarization effects

No need for post-hoc volume polarization corrections

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.