Scientific Calendar Event



Starts 30 Sep 2021 11:00
Ends 30 Sep 2021 12:00
Central European Time
Virtual
Abstract:
 
Nuclei shooting through matter transfer energy to the electrons along its trajectory at rates of up to keV per Angstrom. This rate depends on the projectile velocity, peaking when this velocity is similar to average electron velocities in the system, typically around two to five percent of the speed of light. Because of its interest to radiation damage in various contexts (mostly nuclear, aerospace, and medical), the problem has  been studied for over a century, but surprisingly there is still a lot to be learned about the microscopic processes taking place beyond what obtained from perturbative approaches. The reason is that, although it is a quite fundamental, general, unsophisticated problem (charged point particles moving through condensed matter), it is strongly non-adiabatic and very strongly far from equilibrium. It is also nanoscopic (around the projectile) and of quantum nature. I will present our efforts in advancing our understanding of such processes by means of simulations based on time-dependent density-functional theory in real time, but also some notes on theoretical and methodological advances prompted by the problem. In particular, a Floquet formulation for constant-velocity projectiles traveling along periodic directions in solids, as well as, time permitting, on geometrical aspects of dealing with quantum evolution in an evolving Hilbert space, which we had to face given our use of atomic orbitals as basis sets.




Registration at:
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