Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches

We summarize in this article the recent progress made our laboratories development of numerical approaches dedicated to investigating ultrafast physicochemical responses biological matter subjected ionizing radiations. Our modules are integrated into deMon2k software which is a readily available program with highly optimized algorithms for conducting Auxiliary Density Functional Theory (ADFT) calculations. have developed computational framework based on Real-Time Time-dependent ADFT simulate electronic molecular systems strong perturbations, while dynamics simulations ground and excited states (Ehrenfest dynamics) irradiation-induced bond breaking/formation. Constrained Multi-component also been incorporated charge transfer processes nuclear quantum effects, respectively. Finally, coupling polarizable force fields further permits realistically account electrostatic effects that systems’ environment has perturbed electron density. The code runs CPU or hybrid CPU/GPU architectures affording comprised up 1000 atoms at DFT level controlled accuracy. illustrate applications these methodologies by taking results from articles aimed principally understanding experimental data pulse radiolysis experiments.