大量的应用研究测试表明,以B3LYP为代表的传统密度泛函方法在反应能垒以及非键相互作用等重要性质的预测上存在困难,并且预测精度随研究体系的增大而不断变差。开发越来越精确的交换相关泛函是现代密度泛函理论发展的主线。近年来,引入未占轨道信息的新一代双杂化密度泛函方法的研究受到越来越多的关注。本篇综述回顾了这一领域已取得的一些进展;推导了双杂化泛函方法在Kohn-Sham密度泛函理论框架下的理论基础;依据各自特点,将现已提出的双杂化泛函划分为三种类别。本文着重测评了以XYG3为代表的一类双杂化泛函的表现。最后,就双杂化泛函的未来发展方向,提出了一些设想与建议。 A large number of applied research tests show that the traditional density functional method represented by B3LYP is difficult to predict the important properties such as energy barrier and non-bond interaction, and the prediction accuracy is deteriorating with the increase of the research system. The development of more and more accurate exchange-related functional is the main line of development of modern density functional theory. In recent years, more and more attention has been paid to the research of a new generation of two-hybrid density functional theory that introduces unoccupied orbit information. This review reviews some of the progress made in this area; deduces the theoretical basis of the two-hybrid functional approach under the Kohn-Sham density functional theory framework; based on their respective characteristics, Divided into three categories. This article focuses on the evaluation of the performance of a class of two-hybrid functional represented by XYG3. Finally, some suggestions and suggestions are put forward for the future development of the two-hybrid functional.