most citedTowards an exact treatment of exchange and correlation in materials: Application to the "CO adsorption puzzle" and other systems

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cond-mat.mtrl-sci2007★ 9 cited

Towards an exact treatment of exchange and correlation in materials: Application to the "CO adsorption puzzle" and other systems

Qing-Miao Hu, Karsten Reuter, Matthias Scheffler

It is shown that the errors of present-day exchange-correlation (xc) functionals are rather short ranged. For extended systems the correction can therefore be evaluated by analyzin…