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Paper detail

O$_2$ 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 O$_2$ 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.

preprint2021arXivOpen access
Ivor LončarićMaite AlducinJ. Iñaki Juaristi
cond-mat.mtrl-sci
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Ivor LončarićMaite AlducinJ. Iñaki Juaristi

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O$_2$ on Ag(110): A puzzle for exchange-correlation functionals | BZPEER | BZPEER