论文标题
非共价相互作用的有效但准确的分散校正的半邻近交换与相关功能
Efficient yet Accurate Dispersion-Corrected Semilocal Exchange-Correlation Functionals For Non-Covalent Interactions
论文作者
论文摘要
由于几个吸引人的特征，在雅各布的密度功能理论的梯级中，元将军梯度近似值（元gga）被认为是最先进，可能是最准确的半邻近交换相关功能。到目前为止，通过拟合测试集或/和满足已知的确切约束，提出了几个元ggga。尽管密度重叠被现代的元ggga功能有效地处理，但对于非共价相互作用，远程分散校正是必不可少的。在这项工作中，我们评估了道-MO半属性功能的不同变体的基准性能（即Phys。tm。Tm。Rev。Lett。117，073001（2016）和J.Phys。Chem。Chem。A123，6356（2019）的RevTM，具有Grimme的D3校正，用于几种非配合物的D3校正，包括分散剂，包括分散剂。我们考虑使用TM和REVTM功能的D3方法中的零，BECKE-JOHNSON（BJ）（BJ）和优化功率（OP）阻尼功能。据观察，功能的总体性能逐渐从零到BJ和操作阻尼。但是，与其他众所周知的分散校正功能相比，构造的“ OP”校正（REV）TM+D3（OP）功能要好得多。基于提出的功能的准确性，还讨论了这些方法的未来适用性。
Due to several attractive features, the meta-generalized-gradient approximations (meta-GGAs) are considered to be the most advanced and potentially accurate semilocal exchange-correlation functionals in the rungs of the Jacob's ladder of Density Functional Theory. So far, several meta-GGA are proposed by fitting to the test sets or/and satisfying as many as known exact constraints. Although the density overlap is treated by modern meta-GGA functionals efficiently, for non-covalent interactions, a long-range dispersion correction is essential. In this work, we assess the benchmark performance of different variants of the Tao-Mo semilocal functional (i.e. TM of Phys. Rev. Lett. 117, 073001 (2016) and revTM of J. Phys. Chem. A 123, 6356 (2019)) with Grimme's D3 correction for the several non-covalent interactions, including dispersion and hydrogen bonded systems. We consider the zero, Becke-Johnson(BJ), and optimized power (OP) damping functions within the D3 method, with both TM and revTM functionals. It is observed that the overall performance of the functionals gradually improved from zero to BJ and to OP damping. However, the constructed "OP" corrected (rev)TM+D3(OP) functionals perform considerably better compared to other well-known dispersion corrected functionals. Based on the accuracy of the proposed functionals, the future applicability of these methods is also discussed.
