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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)\cite{Gross_1996}\cite{Calvayrac_2000}\cite{Mason_2007}\cite{Alonso_2008}\cite{Andrade_2009} to simulate the collision processes between the target electrons and the ion (proton). In TDDFT-EMD, the dynamics of the electrons are treated quantum mechanically described by TDDFT and the nuclei are point particles treated classically using EMD. The strength of this method is used to calculate the electronic stopping power $\mathrm(S_e)$ for metals. We compared our results with those contained in \textit{SRIM} database for the case of proton in Cu.
The
simulations of energy transfered to the
collisions consist of a well-defined trajectories electrons of the
projectile (proton) in the metallic bulk. The calculations were done using the code package \textsc{Qbox}\cite{Gygi_2008}. The Kohn-Sham (KS) orbitals are expanded in the plane-wave basis around the atoms and the projectile. These KS orbitals are evolved in time with host atom (Cu) from a
self-consistent Hamiltonian that constant velocity moving proton is
a functional carefully monitored. The energy loss of the
density. The algorithm for evolution proton is negligible hence total energy of the
orbitals system is
done using not conserved. This is because at the
fourth-order Runge-Kutta scheme (RK4)\cite{Schleife_2012}. The advantages time scales of
using plane-wave approach is that, it conquers basis-size effects which was a drawback for earlier approaches and finite-size error in the
simulations are overcome by considering simulations, the large
simulation cells\cite{Schleife_2015}. The Perdew-Zunger's exchange-correlation functional\cite{Perdew_1992} is used, and mass of the
core electrons are represented using norm-conserving pseudopotentials from Troullier and Martins\cite{Troullier_1991}. proton guarantees a negligible decline in its velocity.
The simulations of the collisions consist of a well-defined trajectories of the projectile (proton) in the metallic bulk. The calculations were done using the code package \textsc{Qbox}\cite{Gygi_2008}. The Kohn-Sham (KS) orbitals are expanded in the plane-wave basis around the atoms and the projectile. These KS orbitals are evolved in time with a self-consistent Hamiltonian that is a functional of the density. The algorithm for evolution of the orbitals is done using the fourth-order Runge-Kutta scheme (RK4)\cite{Schleife_2012}. The advantages of using plane-wave approach is that, it conquers basis-size effects which was a drawback for earlier approaches and finite-size error in the simulations are overcome by considering large simulation cells\cite{Schleife_2015}. 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}.