Using Real-time TDDFT in the Plane-wave Pseudopotential Formulation to Study High Energy Ion Irradiation in solvated DNA

Understanding the electronic excitation response of DNA to charged particle radiation, such as high-energy protons, α-particles and carbon ions, has become increasingly important, particularly with recent advances in ion-beam cancer therapy. Unlike photons, high-energy ions show a highly localized energy deposition profile and can more precisely target tumor cells without damaging surrounding healthy cells. However, how protons and α-particles induce DNA damage is not understood at the molecular level. Here we use the Qb@ll/Qbox code and real-time time-dependent density functional theory (RT-TDDT) in the Plane-wave Pseudopotential Formulation to simulate the non-equilibrium energy transfer excitation in solvated DNA under ion irradiation¹. In particular, we discuss how propagation of the maximally-localized Wannier functions (MLWFs) can provide key insights at the molecular-level. Our results show significantly more energy is deposited onto the sugar-phosphate side chains, generating highly energetic holes and likely causing strand damage.



1. C. Shepard, R. Zhou, D. C. Yost, Y. Yao and Y. Kanai, The Journal of Chemical Physics, 2021, 155, 100901.