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Edwin E. Quashie edited The_simulations_of_the_collisions__.tex
over 8 years ago
Commit id: 107cd205033d242c90b082299565d22f9a590758
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Periodic boundary conditions are used throughout this study.
The supercell size was chosen so as to reduce the specious size effects while maintaining controllable computational demands.
The calculations used $(3\times3\times3)$ conventional cells containing
108 $108$ host $\mathrm{Cu}$ atoms and $\mathrm{H^+}$.
% also represented by a Troullier-Martins pseudopotential ($17$ valence electrons per copper atom are explicitly considered).
To integrate the Brillouin zone a single $k$-point ($\Gamma$) was used.
The basis set is sampled with a $130~\mathrm{Ry}$ energy cutoff.