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 use the used this  method to calculate most microscopic quantities along the process (forces, electronic density, charges, etc), in particular we report the calculation of $S_\text{e}$ that can be directly compared with experiment. experiments.  %We compared our results with those contained in \textsc{SRIM} database for the case of proton in $\mathrm{Cu}$.