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Alfredo A. Correa edited The_simulations_of_the_collisions__.tex
over 8 years ago
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The basis set is sampled with a $130~\mathrm{Ry}$ energy cutoff.
The projectile $\mathrm{H^+}$ was initially placed in the crystal and a time-independent DFT calculation was completed to obtain the converged ground state results that are required for subsequent evolution. We then perform TDDFT calculations on the electronic system with the moving proton.
Following the method introduced by Pruneda \emph{et al.} \cite{Pruneda_2005} the projectile is then allowed to move with a constant velocity subjected to a straight uniform movement along a $\langle
100$\rangle$ 100\rangle$ channeling trajectory (also called hyper-channeling trajectory, which minimizes the collision of the projectile with the host atoms).
In the off-channeling case the projectile takes a random trajectory through the host material yielding a stronger interaction between the projectile and the host atom due large charge density close to the target.
The need to take into account off-channeling trajectories is described in \cite{Schleife_2015}.