deletions | additions       diff --git a/section_Computational_and_Theoretical_Details__.tex b/section_Computational_and_Theoretical_Details__.tex  index 5382a1a..65e6367 100644  --- a/section_Computational_and_Theoretical_Details__.tex  +++ b/section_Computational_and_Theoretical_Details__.tex 
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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}.  Periodic boundary conditions were used throughout. The best supercell size was selected so as to reduce the specious effects of the duplication while maintaining controllable computational demands. The calculations used $3\times3\times3$ supercells containing 108 host Copper atoms plus a proton, represented by a Troullier-Martins pseudopotential (17 valence electrons per copper atom are explicitly considered). A single \textit{k} point (\Gamma) ($\Gamma$)  was used for integrations in the Brillouin zone.
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