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化学进展 2012, Vol. 24 Issue (06): 1023-1037 前一篇   后一篇

• 量子化学专辑 •

新一代密度泛函方法XYG3

张颖, 徐昕*   

  1. 复旦大学化学系 分子催化与功能材料上海市重点实验室 物质计算科学教育部重点实验室 上海 200433
  • 收稿日期:2011-11-01 修回日期:2012-03-01 出版日期:2012-06-24 发布日期:2012-05-11
  • 通讯作者: 徐昕 E-mail:xxchem@fudan.edu.cn
  • 基金资助:

    国家自然科学基金项目(No. 91027044)和国家重点基础研究发展计划(973)项目(No.2011CB808505)资助

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A New Generation Density Functional XYG3

Zhang Igor, Ying Xuxin   

  1. Department of Chemistry,Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science,Fudan University,Shanghai 200433,China
  • Received:2011-11-01 Revised:2012-03-01 Online:2012-06-24 Published:2012-05-11
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。
关键词： 密度泛函理论, 双杂化泛函, 杂化泛函, Kohn-Sham框架, 绝热路径
There is growing evidence, showing that the widely-used approximate functionals, such as B3LYP, degrade as the system becomes large, underestimate reaction barrier heights and fail to bind van der Waals systems, etc. The success of the Kohn-Sham implementation of density functional theory (DFT) depends on the quality of the exchange-correlation functional. This paper provides an overview of the recent progress on the construction of a new generation of doubly hybrid density functionals (DHDFs). We pointed out that the theoretical basis of DHDFs lies in Görling-Levy (GL) coupling-constant perturbation theory and adiabatic connection method, and we proposed that the current available DHDFs can be classified into three groups by their different references used to construct the second order perturbation energy. We systematically examined the performance of various DHDFs. Finally, possible directions for future development of DHDFs are forecasted. Contents
1 Overview of modern density functional theory
1.1 Hohenberg-Kohn theory and Kohn-Sham scheme
1.2 Jacob's ladder of approximate DFT methods
2 New generation of doubly hybrid density functionals
2.1 Adiabatic connection method and Becke's hybrid functionals
2.2 Görling-Levy coupling-constant perturbation theory
2.3 Derivation of the doubly hybrid density functional XYG3
2.4 Three types of current doubly hybrid density functional
3 Systematic evaluation of XYG3
3.1 Heats of formation
3.2 Bond dissociation enthalpy
3.3 Reaction barrier height
3.4 Non-bonding interaction
4 Conclusion and outlook
Key words: DFT, DHDF, Kohn-Sham scheme, ACM, XYG3

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新一代密度泛函方法XYG3