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Edwin Quashie edited section_Computational_and_Theoretical_Details__.tex
almost 9 years ago
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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).