论文标题
无腔连续溶剂化：多小波框架中的实现和参数化
Cavity-free continuum solvation: implementation and parametrization in a multiwavelet framework
论文作者
论文摘要
我们提出了基于量子/经典可极化连续模型的基于多波管的实现。溶剂模型使用弥漫性溶质 - 溶剂边界和位置依赖性介电常数，从而提高了许多现有的连续溶剂化模型的基础尖锐的假设。由于我们的多波管实施的自适应改进策略，我们能够在量子/经典耦合中同时将表面和体积极化效应包括在量子/经典耦合中。该模型可以考虑复杂的溶剂环境，并且不需要后验校正体积极化效应。我们根据锋利的连续模型验证了我们的结果，并发现针对明尼苏达州溶剂化数据库计算的极化能的良好相关性。
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.
