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.
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。
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