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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

机译：交流：满足二阶密度梯度约束的交换相关函数的全局混合广义梯度近似在化学中具有广泛的适用性

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摘要

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.

机译：我们将最近的SOGGA11近似值扩展到交换相关函数，以包括一定百分比的Hartree-Fock交换。新功能SOGGA11-X在广泛的化学数据库中具有比以前任何可用的全局混合广义梯度逼近更好的整体性能，此外，它还满足了额外的物理约束，因为它在密度梯度上可以精确到二阶。。

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期刊名称 The Journal of Chemical Physics
作者
Roberto Peverati; Donald G. Truhlar;
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作者单位

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年(卷),期 -1(135),19
年度 -1
页码 191102
总页数 4
原文格式 PDF
正文语种
中图分类病理学;
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专利

1. 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 [J] . Peverati R., Truhlar D.G. The Journal of Chemical Physics . 2011,第19期

机译：交流：满足二阶密度梯度约束的交换相关函数的全局混合广义梯度近似，在化学中具有广泛的适用性
2. 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 [J] . Roberto Peverati, Donald G. Truhlar Journal of chemical theory and computation: JCTC . 2011,第12期

机译：交换相关函数的广义梯度逼近的样条实现和密度函数精度对降低密度梯度的局部域的敏感性研究
3. Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections [J] . Narbe Mardirossian, Martin Head-Gordon The Journal of Chemical Physics . 2014,第18aPta2期

机译：探索基于广义梯度近似的密度泛函的精度极限：具有和不具有色散校正的局部，全局混合和范围分隔的混合泛函
4. A first principles study of small Cu{sub}n clusters based on local-density and generalized-gradient approximations to density functional theory [C] . Carlo Massobrio, Alfredo Pasquarello, Andrea Dal Corso Symposium D on Computational Modeling of Issues in Materials Science . 1997

机译：基于局部密度和广义梯度近似对密度函数理论的小Cu {Sub} N簇的第一个原理研究
5. Density functional theory of atoms, molecules and solids: Construction of accurate meta-generalized gradient approximations for exchange and correlation. [D] . Tao, Jianmin. 2002

机译：原子，分子和固体的密度泛函理论：构造用于交换和相关的精确的元广义梯度近似。
6. The Electronic Structures and Optical Properties of Alkaline-Earth Metals Doped Anatase TiO2: A Comparative Study of Screened Hybrid Functional and Generalized Gradient Approximation [O] . Jin-Gang Ma, Cai-Rong Zhang, Ji-Jun Gong, 2015

机译：碱土金属掺杂锐钛矿型TiO2的电子结构和光学性质：筛选的混合功能和广义梯度近似的比较研究
7. 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 [O] . Roberto Peverati, Donald G. Truhlar 2011

机译：通信：与满足二阶密度梯度约束的交换相关功能的全局混合广义梯度近似，并在化学中具有广泛的适用性

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

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