# RT-TDDFT study of hole oscillations in B-DNA monomers and dimers

## TL;DR

This study uses Real-Time TDDFT to analyze hole oscillations in B-DNA monomers and dimers, revealing frequency ranges and transfer efficiencies, and comparing results with Tight-Binding models.

## Contribution

It provides the first RT-TDDFT analysis of hole oscillations in B-DNA monomers and dimers, offering detailed frequency and transfer predictions and validation against Tight-Binding results.

## Key findings

- Oscillations in monomers have negligible amplitude.
- Dimers of identical monomers oscillate at 20-80 THz with high transfer.
- Different monomer dimers oscillate at 80-400 THz with low transfer.

## Abstract

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.