engleski

O2 on Ag(110): A puzzle for exchange-correlation functionals

Despite the great success of density functional theory in describing materials, there are still a few examples where current exchange-correlation functionals fail. We add another example to this list that drives further development of functionals. We show that the interaction of O2 with Ag(110) cannot be properly described by some of the most popular GGA, meta GGA, and hybrid functionals. We identify problems and provide clues for a functional that should be able to describe this and similar systems properly.

Density functional theory ; Exchange-correlation functionals

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