Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session E20: First-principles Modeling of Excited-state Phenomena in Materials IV: Time-dependent Density Functional Theory
8:00 AM–11:00 AM,
Tuesday, March 5, 2019
BCEC
Room: 157A
Sponsoring
Units:
DCOMP DMP
Chair: Sahar Sharifzadeh, Boston University
Abstract: E20.00006 : Electronic excitations in proton-irradiated ice via Real-Time TDDFT*
9:24 AM–9:36 AM
Presenter:
Daniel Muñoz-Santiburcio
(CIC nanoGUNE)
Authors:
Daniel Muñoz-Santiburcio
(CIC nanoGUNE)
Emilio Artacho
(CIC nanoGUNE)
Here I will show the results of Real-Time Time-Dependent-DFT calculations where the irradiation of ice with highly energetic protons is simulated in real time via Ehrenfest MD. This allow us not only to precisely compute the energy absorbed by the target and to follow the electronic excitations, but also to obtain an intuitive picture of which kind of electrons in the system (either ‘lone pairs’ or ‘bonding pairs’ electrons) are more likely to get excited, ultimately leading to ionization of the ice target. The influence of factors such as the trajectory and energy of the incoming proton will be also disclosed.
*This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No 748673. We acknowledge PRACE for awarding us access to MareNostrum at Barcelona Supercomputing Center (BSC), Spain.
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