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Edwin Quashie edited section_Computational_and_Theoretical_Details__.tex
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\section{Computational and Theoretical Details}
In this work we employed the formalism of TDDFT coupled with Ehrenfest molecular dynamics
(EMD) (EMD)\cite{Alonso_2008}\cite{Andrade_2009} to simulate the collision processes between the target electrons and the ion (proton). The dynamics of the electrons are treated quantum mechanically described by TDDFT and the nuclei are point particles treated classically using EMD.
The fourth-order Runge-Kutta scheme (RK4) is the algorithm used for the propagating of the electronic wave-function\cite{Schleife_2012} as implemented in code package \textsc{Qbox}\cite{Gygi_2008}. The Perdew-Zunger's exchange-correlation\cite{Perdew_1992} is used, and the core electrons are represented using norm-conserving pseudopotentials from Troullier and Martins\cite{Troullier_1991}.