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Pregled bibliografske jedinice broj: 1234128

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

Lončarić, Ivor; Alducin, Maite; Juaristi, J. Iñaki
O2 on Ag(110): A puzzle for exchange-correlation functionals // Chemical Physics, 554 (2022), 111424, 25 doi:10.1016/j.chemphys.2021.111424 (međunarodna recenzija, članak, znanstveni)

CROSBI ID: 1234128 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

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

Autori
Lončarić, Ivor ; Alducin, Maite ; Juaristi, J. Iñaki

Izvornik
Chemical Physics (0301-0104) 554 (2022); 111424, 25

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Density functional theory ; Exchange-correlation functionals

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika



POVEZANOST RADA

Projekti:
HRZZ-UIP-2020-02-5675 - Povećanje prostorne i vremenske skale modeliranja materijala iz prvih principa pomoću strojnog učenja (ExtMatModelML) (Lončarić, Ivor, HRZZ ) ( CroRIS)

Ustanove:
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Ivor Lončarić (autor)

Poveznice na cjeloviti tekst rada:

doi www.sciencedirect.com

Citiraj ovu publikaciju:

Lončarić, Ivor; Alducin, Maite; Juaristi, J. Iñaki
O2 on Ag(110): A puzzle for exchange-correlation functionals // Chemical Physics, 554 (2022), 111424, 25 doi:10.1016/j.chemphys.2021.111424 (međunarodna recenzija, članak, znanstveni)
Lončarić, I., Alducin, M. & Juaristi, J. (2022) O2 on Ag(110): A puzzle for exchange-correlation functionals. Chemical Physics, 554, 111424, 25 doi:10.1016/j.chemphys.2021.111424.
@article{article, author = {Lon\v{c}ari\'{c}, Ivor and Alducin, Maite and Juaristi, J. I\~{n}aki}, year = {2022}, pages = {25}, DOI = {10.1016/j.chemphys.2021.111424}, chapter = {111424}, keywords = {Density functional theory, Exchange-correlation functionals}, journal = {Chemical Physics}, doi = {10.1016/j.chemphys.2021.111424}, volume = {554}, issn = {0301-0104}, title = {O2 on Ag(110): A puzzle for exchange-correlation functionals}, keyword = {Density functional theory, Exchange-correlation functionals}, chapternumber = {111424} }
@article{article, author = {Lon\v{c}ari\'{c}, Ivor and Alducin, Maite and Juaristi, J. I\~{n}aki}, year = {2022}, pages = {25}, DOI = {10.1016/j.chemphys.2021.111424}, chapter = {111424}, keywords = {Density functional theory, Exchange-correlation functionals}, journal = {Chemical Physics}, doi = {10.1016/j.chemphys.2021.111424}, volume = {554}, issn = {0301-0104}, title = {O2 on Ag(110): A puzzle for exchange-correlation functionals}, keyword = {Density functional theory, Exchange-correlation functionals}, chapternumber = {111424} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus

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