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Alfredo A. Correa edited Even_today_the_inclusion_of__.tex
over 8 years ago
Commit id: 44f8a8b5eedb09983e882f6567f204160e78c86f
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Even today the inclusion of non-adiabatic effects in a
real realistic calculation poses a challenging problem because of all the aspects that need to be taken into account,
electronic structure, bound states, size effects, basis sets, and the quantum-classical aspects of the problem.
The development of time dependent density functional theory (TDDFT) \cite{Runge_1984} enhanced the study of time dependent many body problems.
It is an attractive method because it is both self-consistency and non-perturbative way \cite{Kohn_1965} and allowed for an atomistic \emph{ab initio} description at a reasonable computational cost for simulation cells below a few hundred atoms.
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In studying the role of ion-solid interactions in $\mathrm{H^+ + Al}$, Correa \emph{et al.} \cite{Correa_2012} have shown that the electronic excitations affects the interatomic forces relative to the adiabatic outcome.
Recently Schleife \emph{et al.} \cite{Schleife_2015} have calculated the electronic stopping $(S_\text{e}$ by $\mathrm{H}$ and $\mathrm{He}$ projectile including
TDDFT non-adiabatic electron dynamics and found that off-channeling trajectories along with the inclusion of semicore electrons enhance $S_\text{e}$ resulting in better agreement with the experiment.
In this case we concentrate in a metal with a richer electronic band structure around the Fermi
energy. energy, such as $\mathrm{Cu}$.