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J Chem Phys. 2011 Nov 21;135(19):191102. doi: 10.1063/1.3663871.
2
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics.具有广泛精度的筛选交换密度泛函，适用于化学和固态物理。
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3
Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals.采用局域密度近似、广义梯度近似、元广义梯度近似和杂化泛函的含时密度泛函理论对芯激发的描述
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本文引用的文献

1
Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory.非键相互作用基准数据库及其用于测试密度泛函理论。
J Chem Theory Comput. 2005 May;1(3):415-32. doi: 10.1021/ct049851d.
2
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions.通过将约束满足方法与热化学、热化学动力学和非共价相互作用的参数化相结合来设计密度泛函
J Chem Theory Comput. 2006 Mar;2(2):364-82. doi: 10.1021/ct0502763.
3
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions.探索全局杂化泛函对主族热化学、动力学和非共价相互作用的精度极限。
J Chem Theory Comput. 2008 Nov 11;4(11):1849-68. doi: 10.1021/ct800246v.
4
The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights.DBH24/08数据库及其在评估化学反应势垒高度的电子结构模型化学中的应用。
J Chem Theory Comput. 2009 Apr 14;5(4):808-21. doi: 10.1021/ct800568m. Epub 2009 Mar 23.
5
Spline Implementation of Generalized Gradient Approximations to the Exchange-Correlation Functional and Study of the Sensitivity of Density Functional Accuracy to Localized Domains of the Reduced Density Gradient.样条实现广义梯度逼近交换关联泛函及密度泛函精度对约化密度梯度局域域灵敏性的研究。
J Chem Theory Comput. 2011 Dec 13;7(12):3983-94. doi: 10.1021/ct2006192. Epub 2011 Nov 18.
6
Density functional theory for transition metals and transition metal chemistry.过渡金属和过渡金属化学的密度泛函理论。
Phys Chem Chem Phys. 2009 Dec 14;11(46):10757-816. doi: 10.1039/b907148b. Epub 2009 Oct 21.
7
Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermochemical kinetics.用于密度泛函及其他近似方法参数化和验证的高精度第一性原理基准数据集。推导一种适用于热化学和热化学动力学的稳健、通用的双杂化泛函。
J Phys Chem A. 2008 Dec 18;112(50):12868-86. doi: 10.1021/jp801805p.
8
Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb-Oxford bound.通过恢复密度梯度展开并施加严格的李-牛津界来构建广义梯度近似。
J Chem Phys. 2008 May 14;128(18):184109. doi: 10.1063/1.2912068.
9
Basis set convergence of post-CCSD contributions to molecular atomization energies.后耦合簇单双激发（CCSD）对分子原子化能贡献的基组收敛性
J Chem Phys. 2007 Aug 14;127(6):064104. doi: 10.1063/1.2755751.
10
A density functional that accounts for medium-range correlation energies in organic chemistry.一种考虑有机化学中中程相关能的密度泛函。
Org Lett. 2006 Dec 7;8(25):5753-5. doi: 10.1021/ol062318n.

交流：一种全局杂化广义梯度近似交换关联泛函，满足二阶密度梯度约束，在化学中有广泛的适用性。

Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry.

机构信息

Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA.

出版信息

J Chem Phys. 2011 Nov 21;135(19):191102. doi: 10.1063/1.3663871.

DOI:10.1063/1.3663871
PMID:22112059
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3248024/
Abstract

We extend our recent SOGGA11 approximation to the exchange-correlation functional to include a percentage of Hartree-Fock exchange. The new functional, called SOGGA11-X, has better overall performance for a broad chemical database than any previously available global hybrid generalized gradient approximation, and in addition it satisfies an extra physical constraint in that it is correct to second order in the density-gradient.

摘要

我们将最近的 SOGGA11 交换相关泛函近似推广到包含一定比例 Hartree-Fock 交换的范围。新的泛函称为 SOGGA11-X，与任何以前可用的全局混合广义梯度近似相比，它在广泛的化学数据库中具有更好的整体性能，此外，它还满足了一个额外的物理约束，即在密度梯度的二阶近似中是正确的。