Polarizable Density Embedding: A Solution to the Electron Spill-Out Problem in Multiscale Modeling,The Journal of Physical Chemistry Letters

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Polarizable Density Embedding: A Solution to the Electron Spill-Out Problem in Multiscale Modeling
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2017-11-29 00:00:00 , DOI: 10.1021/acs.jpclett.7b02788
Peter Reinholdt ₁ , Jacob Kongsted ₁ , Jógvan Magnus Haugaard Olsen ₁

Affiliation

We analyze the performance of the polarizable density embedding (PDE) model—a new multiscale computational approach designed for prediction and rationalization of general molecular properties of large and complex systems. We showcase how the PDE model very effectively handles the use of large and diffuse basis sets that are otherwise questionable—due to electron spill-out effects—in standard embedding models. Based on our analysis, we find the PDE model to be robust and much more systematic than less sophisticated focused embedding models, and thus outline the PDE model as a very efficient and accurate approach to describe the electronic structure of ground and excited states as well as molecular properties of complex, heterogeneous systems.

中文翻译：

极化密度嵌入：多尺度建模中电子溢出问题的解决方案

我们分析了可极化密度嵌入（PDE）模型的性能，该模型是一种新的多尺度计算方法，旨在预测和合理化大型和复杂系统的一般分子特性。我们展示了PDE模型如何有效处理标准嵌入模型中由于电子溢出效应而令人质疑的大型和分散基集的使用。根据我们的分析，我们发现PDE模型比不那么复杂的聚焦嵌入模型更健壮且更具系统性，因此概述了PDE模型是一种非常有效且准确的方法，用于描述基态和激发态以及电子结构。复杂的异构系统的分子特性。

更新日期：2017-11-29

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