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

Lončarić, Ivor; Alducin, Maite; Juaristi, J. Iñaki (2022) O2 on Ag(110): A puzzle for exchange-correlation functionals. Chemical Physics, 554 . ISSN 0301-0104

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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.

Item Type:	Article
Uncontrolled Keywords:	Density functional theory ; Exchange-correlation functionals
Subjects:	NATURAL SCIENCES > Physics
Divisions:	Theoretical Physics Division
Projects:	Project title Project leader Project code Project type Povećanje prostorne i vremenske skale modeliranja materijala iz prvih principa pomoću strojnog učenja-ExtMatModelML Ivor Lončarić UIP-2020-02-5675 HRZZ
Depositing User:	Martina Žugaj
Date Deposited:	29 Apr 2026 07:22
URI:	https://fulir.irb.hr:/id/eprint/11825
DOI:	10.1016/j.chemphys.2021.111424

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