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Alfredo A. Correa edited Even_today_the_inclusion_of__.tex
over 8 years ago
Commit id: 089f758d7822575733b0b0d6fe21f52141976f14
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Even today the inclusion of non-adiabatic effects in a 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 allowing for an atomistic \emph{ab initio} description at a reasonable computational cost for simulation cells below a few hundred atoms.
Alternatively, time dependent tight-binding have been proposed as well to overcome some size limitations \cite{Mason_2012} at the price of additional approximations.
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.