Regensburg 2019 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 34: Methods in Computational Materials Modelling (methodological aspects, numerics)

MM 34.8: Talk

Thursday, April 4, 2019, 12:15–12:30, H44

Proton irradiation of ice in space conditions simulated via real-time TDDFT — •Daniel Muñoz-Santiburcio — CIC nanoGUNE, San Sebastián, Spain

Proton irradiation of ice is of great importance for a number of astrophysical/chemical processes. Here I will show the results of real-time TDDFT calculations where the irradiation of ice with highly energetic protons is simulated in real time via Ehrenfest MD [1], following the excitations of the electronic subsystem in the ice sample promoted by the passing of the proton projectile at the same time that the change of the trajectory of the projectile is strictly described, going beyond the ‘constant velocity’ approximation that is usually employed when modeling such radiation damage processes. I will also describe the dependence of these effects as a function of the energy and orientation of the incoming proton, helping to fill a gap in the current experimental and theoretical knowledge of this process.

[1] D. Muñoz-Santiburcio and E. Artacho, in preparation.