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≈ 20-80 THz, with a maximum transfer percentage close to 1. For dimers made of different monomers, f≈ 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.
@article{arxiv.1704.07413,
title = {RT-TDDFT study of hole oscillations in B-DNA monomers and dimers},
author = {M. Tassi and A. Morphis and K. Lambropoulos and C. Simserides},
journal= {arXiv preprint arXiv:1704.07413},
year = {2018}
}