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Alfredo A. Correa edited The_energy_transfered_to_the__.tex
over 8 years ago
Commit id: f0c21fe5b4d16b2743bdee9b8f957db2d1173895
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The energy transfered to the electrons of the target atom due to a constant velocity moving proton is
carefully monitored.
The energy loss At the time scales of the simulations, the large mass of the proton
guarantees a the change in its velocity is
negligible relatively small.
For simplicity the proton is forced to move at constant velocity, hence total energy of the system is not conserved.
This The excess in total energy is
because at the time scales instead used as a measure of the
simulations, the large mass stopping power as a function of the proton
guarantees a negligible decline in its velocity.
As the proton moves, the time-dependent Kohn-Sham (TDKS) equation \cite{Runge_1984} describes electronic density and energy of the system due to the dynamics of effective single particle states under the external potential generated by the proton and the crystal of Cu nuclei. The TDKS equation can be written as:
\begin{equation}
\mathrm i\hbar\frac\partial{\partial t}\psi_i(\textbf r, t) = \left\{-\frac{\hbar^2\nabla^2}{2m} + V_\text{KS}[n(t)](\{\mathbf R_i(t)\}_i, \mathbf r, t)\right\}\psi_i(\textbf r, t)