使用最小经验DFT与XDM(Z)色散实现一致的GMTKN55和分子晶体精度
Consistent GMTKN55 and molecular-crystal accuracy using minimally empirical DFT with XDM(Z) dispersion
AI总结：
本文提出了一种基于原子序数的单参数阻尼函数的XDM变体，并在GMTKN55数据库上验证了其与最小经验广义梯度近似、全局混合和范围分离混合泛函的结合效果，展示了XDM和许多体色散（MBD）校正在大规模系统中的高精度建模能力。
摘要：
密度泛函理论（DFT）已成为现代计算化学的核心工具，其中色散校正如交换-孔偶极矩（XDM）模型在大系统高精度建模中起关键作用。所有先前生产实现的XDM均使用基于原子半径的双参数Becke-Johnson阻尼函数。在此，我们引入并实现了一种新的XDM变体，该变体使用基于原子序数的单参数阻尼函数，这是Becke最近提出的新方法。这两种新的Z阻尼和传统的BJ阻尼XDM变体均在全面的GMTKN55数据库上进行了基准测试，使用最小经验广义梯度近似、全局混合和范围分离混合泛函。这标志着XDM（和许多体色散，MBD）校正首次在GMTKN55集合上进行测试。使用新的WTMAD-4度量，对所有新数据以及文献中每个等级的顶级泛函进行了离群值分析，提供了对数据集性能和一致性方面的见解。我们还扩展了分析到DM21和Skala机器学习泛函，这些泛函最近引起了广泛关注。为了测试Z阻尼在固态中的可转移性，还考虑了四个涉及分子晶体的基准测试。在这些分子和固态基准测试中，revPBE0和B86bPBE0混合泛函，配以Z阻尼的XDM变体，表现出优异的性能。
英文摘要：
Density-functional theory (DFT) has become the workhorse of modern computational chemistry, with dispersion corrections such as the exchange-hole dipole moment (XDM) model playing a key role in high-accuracy modelling of large-scale systems. All previous production implementations of XDM have used the two-parameter Becke--Johnson damping function based on atomic radii. Here, we introduce and implement a new XDM variant that uses a one-parameter damping function based on atomic numbers, recently proposed by Becke. Both this new Z damping and the canonical BJ-damping variants of XDM are benchmarked on the comprehensive GMTKN55 database using minimally empirical generalised-gradient-approximation, global hybrid, and range-separated hybrid functionals. This marks the first time that the XDM (and many-body dispersion, MBD) corrections have been tested on the GMTKN55 set. Using the new WTMAD-4 metric, an outlier analysis is performed for all new data, as well as for top-ranking functionals from the literature at each rung, providing insight into both performance and consistency across the dataset. We also extended our analysis to the DM21 and Skala machine-learned functionals that have garnered recent attention. To test Z damping's transferability to the solid state, four benchmarks involving molecular crystals are also considered. Across these molecular and solid-state benchmarks, the revPBE0 and B86bPBE0 hybrid functionals, paired with the Z-damped XDM variant, show excellent performance.
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