Zhao Yan, Schultz Nathan E, Truhlar D G
Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431, USA.
J Chem Phys. 2005 Oct 22;123(16):161103. doi: 10.1063/1.2126975.
By incorporating kinetic-energy density in a balanced way in the exchange and correlational functionals and removing self-correlation effects, we have designed a density functional that is broadly applicable to organometallic, inorganometallic, and nonmetallic bonding, thermochemistry, thermochemical kinetics, and noncovalent interactions as well as satisfying the uniform electron gas limit. The average error is reduced by a factor of 1.3 compared with the best previously available functionals, but even more significantly, we find a functional that has a high accuracy for all four categories of interaction.
通过以平衡的方式将动能密度纳入交换和相关泛函，并消除自相关效应，我们设计了一种密度泛函，它广泛适用于有机金属、无机金属和非金属键合、热化学、热化学动力学和非共价相互作用，同时满足均匀电子气极限。与之前可用的最佳泛函相比，平均误差降低了1.3倍，但更显著的是，我们发现了一种对所有四类相互作用都具有高精度的泛函。
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