论文标题
重新审视电子激发时间相关的密度功能理论的性能：评估43个流行和最近开发的功能从rungs一到四个
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
论文作者
论文摘要
在本文中，评估了40多种流行或最近开发的密度函数的性能，以计算463个垂直激发能对大而准确的QUESTDB基准集。为此，Tamm-Dancoff近似在性能和准确性之间提供了良好的平衡。发现功能$ω$ b97x-d和BMK可提供总体性能的总体性能，其根平方误差（RMSE）为0.28 eV，比计算上要求更高的CIS（D）波函数的波函数（RMSE为0.36 EV）。结果还表明，雅各布的梯子仍然可以容纳TDDFT激发能，尽管混合元gga并不比混合gga更好。还研究了基础集合的影响，量规不变性校正对元gg，并研究了非局部相关性（VV10）的影响，并提供了实际的基集建议。
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.
