Dielectric Screening Meets Optimally Tuned Density Functionals,Advanced Materials

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Dielectric Screening Meets Optimally Tuned Density Functionals
Advanced Materials ( IF 27.4 ) Pub Date : 2018-04-17 , DOI: 10.1002/adma.201706560
Leeor Kronik ₁ , Stephan Kümmel ₂

Affiliation

A short overview of recent attempts at merging two independently developed methods is presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional, developed to provide an accurate first‐principles description of the electronic structure and optical properties of gas‐phase molecules, and the polarizable continuum model (PCM), developed to provide an approximate but computationally tractable description of a solvent in terms of an effective dielectric medium. After a brief overview of the OT‐RSH approach, its combination with the PCM as a potentially accurate yet low‐cost approach to the study of molecular assemblies and solids, particularly in the context of photocatalysis and photovoltaics, is discussed. First, solvated molecules are considered, with an emphasis on the challenge of balancing eigenvalue and total energy trends. Then, it is shown that the same merging of methods can also be used to study the electronic and optical properties of molecular solids, with a similar discussion of the pros and cons. Tuning of the effective scalar dielectric constant as one recent approach that mitigates some of the difficulties in merging the two approaches is considered.

中文翻译：

介电筛选满足最佳调整的密度功能

简要概述了最近尝试合并两种独立开发的方法的尝试。这些是对范围分离混合（OT-RSH）功能的最佳调优，其开发目的是为气相分子的电子结构和光学性质提供准确的第一性原理描述，并开发出可极化连续体模型（PCM）提供关于溶剂的有效介电介质的近似描述，但在计算上易于处理。在对OT-RSH方法进行了简要概述之后，讨论了将其与PCM相结合作为一种潜在的准确而低成本的方法来研究分子组装和固体，特别是在光催化和光伏领域。首先，考虑溶剂化分子着重于平衡特征值和总能量趋势的挑战。然后，证明了相同的方法合并也可以用于研究分子固体的电子和光学性质，并讨论其优缺点。考虑了一种有效的标量介电常数的调整方法，该方法是缓解这两种方法合并中的一些困难的一种最新方法。

更新日期：2018-04-17

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