Hybrid functionals with system‐dependent parameters: Conceptual foundations and methodological developments,Wiley Interdisciplinary Reviews: Computational Molecular Science

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Hybrid functionals with system‐dependent parameters: Conceptual foundations and methodological developments
Wiley Interdisciplinary Reviews: Computational Molecular Science ( IF 16.8 ) Pub Date : 2020-04-16 , DOI: 10.1002/wcms.1476
Min‐Ye Zhang ₁ , Zhi‐Hao Cui ₂ , Yue‐Chao Wang ₁ , Hong Jiang ₁

Affiliation

Approximate density‐functional theory (DFT) has become the major workhorse of modern computational chemistry and materials science, but the most widely used DFT approaches, local‐density approximation (LDA) and generalized gradient approximation (GGA), suffer from some fundamental deficiencies, including, in particular, the band gap problem. As a relatively cheap way to overcome the difficulty confronted by LDA/GGA, hybrid functional methods have attracted tremendous interest, first in molecular quantum chemistry, and more recently also in computational materials science. While early hybrid functionals use fixed parameters that are determined either by fitting some standard experimental database or based on theoretical arguments, recent studies have clearly indicated that the hybridization parameters carry on the physical significance and therefore should be system‐dependent. Developing theoretical methods to evaluate those parameters in a first‐principles manner has become one of the most active frontiers in theoretical chemistry community, and various schemes have been proposed. In this article, we aim at giving a systematic overview on the main theoretical concepts underlying various strategies and review major methodological developments in the recent years.

中文翻译：

具有系统相关参数的混合功能：概念基础和方法论发展

近似密度泛函理论（DFT）已成为现代计算化学和材料科学的主要力量，但是使用最广泛的DFT方法（局部密度近似（LDA）和广义梯度近似（GGA））存在一些基本缺陷，尤其包括带隙问题。作为克服LDA / GGA所面临困难的一种相对便宜的方法，混合功能方法引起了极大的兴趣，首先是在分子量子化学领域，最近在计算材料科学领域。早期的混合功能使用固定参数，这些参数是通过拟合一些标准实验数据库或基于理论参数确定的，最近的研究清楚地表明，杂交参数具有物理意义，因此应与系统有关。发展以第一原理的方式评估那些参数的理论方法已经成为理论化学界最活跃的领域之一，并且已经提出了各种方案。在本文中，我们旨在对各种策略所基于的主要理论概念进行系统概述，并回顾近年来的主要方法学发展。

更新日期：2020-04-16

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