低聚并苯类电荷转移激发的渐近修正模型势方案的评价
Assessment of asymptotically corrected model potential scheme for charge-transfer-like excitations in oligoacenes
摘要：
我们研究了渐近校正模型势方案的性能上的两个最低单重态激发能的并苯与不同数量的线性稠合苯环（最多5），采用实时依赖时间的密度泛函理论和线性响应依赖时间的密度泛函理论的频域配方。将计算结果与实验数据和长程修正杂化泛函及其它方法的计算结果进行了比较。长程校正的混合计划被证明优于渐近校正的模型潜在的电荷转移类激发计划。
英文摘要：
We examine the performance of the asymptotically corrected model potential scheme on the two lowest singlet excitation energies of acenes with different number of linearly fused benzene rings (up to 5), employing both the real-time time-dependent density functional theory and the frequency-domain formulation of linear-response time-dependent density functional theory. The results are compared with the experimental data and those calculated by long-range corrected hybrid functionals and others. The long-range corrected hybrid scheme is shown to outperform the asymptotically corrected model potential scheme for charge-transfer-like excitations.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
