this is for holding javascript data
Edwin E. Quashie edited Each_simulation_of_the_ion__.tex
about 8 years ago
Commit id: 838f2d4e0fe2776c48809b12849e4ce6ff0ddbb6
deletions | additions
diff --git a/Each_simulation_of_the_ion__.tex b/Each_simulation_of_the_ion__.tex
index d5e684e..82c6986 100644
--- a/Each_simulation_of_the_ion__.tex
+++ b/Each_simulation_of_the_ion__.tex
...
Since the larger size effects are negligible this calculation used $(3\times3\times3)$ conventional cells containing $108$ 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.
We tested for k-point convergence in a 3x3x3 Morkost-Pack grid with negligible differences of 0.08\%.
The projectile $\mathrm{H^+}$ is initially placed in the crystal and a time-\emph{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.