RT-TDDFT研究B-DNA单体和二聚体中的空穴振荡
RT-TDDFT study of hole oscillations in B-DNA monomers and dimers
摘要：
我们采用实时含时密度泛函理论来研究B-DNA单体（一个碱基对）或二聚体（两个碱基对）内的空穴振荡。最初将孔放置在构成碱基对的任何碱基处，都会导致太赫兹振荡，尽管振幅可以忽略不计。将空穴最初放置在构成二聚体的任何碱基对处更有趣：对于由相同单体制成的二聚体，我们预测频率在$f \approx$ 20-80 THz范围内的振荡，最大转移百分比接近1。对于由不同单体制成的二聚体，$f \approx$ 80-400 THz，但具有非常小或小的最大转移百分比。我们将我们的结果与最近通过我们的紧约束方法获得的结果进行比较，发现它们非常一致。
英文摘要：
We employ Real-Time Time-Dependent Density Functional Theory to study hole oscillations within a B-DNA monomer (one base pair) or dimer (two base pairs). Placing the hole initially at any of the bases which make up a base pair, results in THz oscillations, albeit of negligible amplitude. Placing the hole initially at any of the base pairs which make up a dimer is more interesting: For dimers made of identical monomers, we predict oscillations with frequencies in the range $f \approx$ 20-80 THz, with a maximum transfer percentage close to 1. For dimers made of different monomers, $f \approx$ 80-400 THz, but with very small or small maximum transfer percentage. We compare our results with those obtained recently via our Tight-Binding approaches and find that they are in good agreement.
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