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Alfredo A. Correa edited section_Computational_and_Theoretical_Details__.tex
over 8 years ago
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In this work we employed the formalism of TDDFT coupled with Ehrenfest molecular dynamics (EMD) \cite{Gross_1996,Calvayrac_2000,Mason_2007,Alonso_2008,Andrade_2009} to simulate the collision processes between the target electrons and the ion (proton).
%Within the TDDFT-EMD method, the dynamics of the electrons are treated quantum mechanically described by TDDFT and the nuclei are point particles treated classically using EMD.
We used this method to calculate most microscopic quantities along the process (forces, electronic density, charges, etc),
in
particular particular, we report the calculation of $S_\text{e}$ that can be directly compared with experiments.
%We compared our results with those contained in \textsc{SRIM} database for the case of proton in $\mathrm{Cu}$.