O$_2$ on Ag(110): A puzzle for exchange-correlation functionals
Ivor Lon\v{c}ari\'c, Maite Alducin, J. I\~naki Juaristi
TL;DR
This paper highlights the failure of current exchange-correlation functionals in accurately modeling O₂ interaction with Ag(110), emphasizing the need for improved functionals in density functional theory.
Contribution
It identifies specific shortcomings of popular functionals in describing O₂ on Ag(110) and suggests directions for developing better exchange-correlation functionals.
Findings
Certain GGA, meta GGA, and hybrid functionals fail to describe O₂ on Ag(110) accurately.
The study provides clues for designing improved functionals.
Highlights a specific case where DFT functional accuracy is limited.
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 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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