most citedExtensions of the siesta dft code for simulation of molecules

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physics.comp-ph2013★ 2 cited

Extensions of the siesta dft code for simulation of molecules

Olivier Coulaud, Patrice Bordat, Pierre Fayon +3

We describe extensions to the siesta density functional theory (dft) code [30], for the simulation of isolated molecules and their absorption spectra. The extensions allow for: - U…