电子激发的含时密度泛函理论性能的再研究：对43个流行的和最近发展的从梯级1到梯级4的泛函的评价
Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from rungs one to four
摘要：
在本文中，超过40个流行的或最近开发的密度泛函的性能进行评估的计算463垂直激发能对大型和准确的QuestDB基准集。为此，Tamm-Dancoff近似在性能和精度之间提供了良好的平衡。发现泛函$ω$ B 97 X-D和BMK提供了最佳的整体性能，均方根误差（RMSE）为0.28 eV，优于计算要求更高的CIS（D）波函数方法，RMSE为0.36 eV。结果还表明，雅各布阶梯仍然适用于TDDFT激发能，虽然混合元-GGA一般不优于混合GGA。基组收敛的影响，规范不变性校正元GGA，和非局部相关性（VV 10）进行了研究，并提供了实用的基组建议。
英文摘要：
In this paper, the performance of more than 40 popular or recently developed density functionals is assessed for the calculation of 463 vertical excitation energies against the large and accurate QuestDB benchmark set. For this purpose, the Tamm-Dancoff approximation offers a good balance between performance and accuracy. The functionals $ω$B97X-D and BMK are found to offer the best performance overall with a Root-Mean Square Error (RMSE) of 0.28 eV, better than the computationally more demanding CIS(D) wavefunction method with a RMSE of 0.36 eV. The results also suggest that Jacob's ladder still holds for TDDFT excitation energies, though hybrid meta-GGAs are not generally better than hybrid GGAs. Effects of basis set convergence, gauge invariance correction to meta-GGAs, and nonlocal correlation (VV10) are also studied, and practical basis set recommendations are provided.
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