Alfredo A. Correa edited Each_simulation_of_the_ion__.tex  almost 8 years ago

Commit id: 74c2ed66cea6853574d0d68663f8daf9ab6ec488

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The calculations were done using the code \textsc{Qbox} \cite{Gygi_2008} with time-dependent modifications \cite{Schleife_2012}.   The Kohn-Sham (KS) orbitals are expanded in a supercell plane-wave basis.   The fourth-order Runge-Kutta scheme (RK4) \cite{Schleife_2012} is used to propagate these orbitals in time.   The advantages of using the plane-wave approach is that it systematically deals with basis-size effects effects,  which was a drawback for earlier approaches \cite{Pruneda_2007, Correa_2012}. Finite size effects are studied between 108 and 256 atoms in a supercell of $(3\times3\times3)$ and $(4\times4\times4)$ respectively in this simulation, the errors remain within 3\% in conformity with the earlier observation \cite{Schleife_2015}.  Periodic boundary conditions along with Ewald summation~\cite{Amisaki_2000,Roy_2007} are used throughout this study to ensure finite range due to screening length of $\mathrm{Cu}$ is close to the interatomic spacing.