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arXiv · 2109.11833

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

Ivor Lončarić·Maite Alducin·J. Iñaki Juaristi
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Abstract

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.

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Ivor Lončarić, Maite Alducin, J. Iñaki Juaristi. 2021-09-24. O$_2$ on Ag(110): A puzzle for exchange-correlation functionals. https://doi.org/10.1016/j.chemphys.2021.111424

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