激发态在光化学机制中起着至关重要的作用,直接影响寻找新的高发光材料、光催化剂、荧光探针、光伏器件等的能力。然而大分子体系和纳米团簇的激发态势能面计算非常昂贵。为了解决这个问题,2016 年在 ADF 中加入了 TDDFT+TB 方法。受 Stefan Grimme 的 sTDA 和 sTDDFT 方法启发,TDDFT+TB 在线性响应TDDFT 中使用...
The calculated absorption spectra of silver and gold nanoparticles using TDDFT-aas show good agreement with TDDFT and TDDFT+TB results. In addition, we have implemented the analytical excited-state gradients for the TDDFT-aas method, which makes it possible to calculate the emission energy of ...
Whereas pure Hartree-Fock (HF) ab-initio calculation underestimates the UV/Vis absorption maximum, pure DFT leads to large overestimation. The accuracy of the prediction is highly dependent of the mix of HF and DFT, with BMK (42% HF) and M06-2X (54% HF) giving the closest match with ...
B. Time- dependent density functional theory (TDDFT) modelling of Pechmann dyes: From accurate absorption maximum prediction to virtual dye screening. Org. Biomol. Chem. 2012, 10, 6682-6692.Kantchev EAB, Norsten, TB, Sullivan MB. Time-dependent density functional theory (TDDFT) modelling of ...
tBhealtotwh,ewsyesatnemalyizseinthtehempoasrtaimmapgonretatinctpchasaeseo.f half-filling, assuming that the system is in the paramagnetic phase. 3.1. Density of States 3.1. Density of States We begin with calculations of the single-particle DOS, obtained from the local Green's function: We ...