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Phys Rev Lett. 2018 Sep 14;121(11):116401. doi: 10.1103/PhysRevLett.121.116401.

Core Electrons in the Electronic Stopping of Heavy Ions.

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CIC nanoGUNE, Avenida Tolosa 76, 20018 Donostia-San Sebastián, Spain and Departamento de Física de Materiales, UPV/EHU, Paseo Manuel de Lardizabal 3, 20018 Donostia-San Sebastián, Spain.
Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, United Kingdom; CIC nanoGUNE and DIPC, Avenida Tolosa 76, 20018 Donostia-San Sebastián, Spain, and Basque Foundation for Science Ikerbasque, 48013 Bilbao, Spain.
Quantum Simulations Group, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, USA.


Electronic stopping power in the keV/Å range is accurately calculated from first principles for high atomic-number projectiles and the effect of core states is carefully assessed. The energy loss to electrons in self-irradiated nickel is studied using real-time time-dependent density functional theory. Different core states are explicitly included in the simulations to understand their involvement in the dissipation mechanism. The core electrons of the projectile are found to open additional dissipation channels as the projectile velocity increases. Almost all of the energy loss is accounted for, even for high projectile velocities, when core electrons as deep as 2s^{2}2p^{6} are explicitly treated. In addition to their expected excitation at high velocities, a flapping dynamical response of the projectile core electrons is observed at intermediate velocities. The empirical reference data are well reproduced in the projectile velocity range of 1.0-12.0 a.u. (1.5-210 MeV).

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