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  Exploring the random phase approximation: Application to CO adsorbed on Cu(111)

Ren, X., Rinke, P., & Scheffler, M. (2009). Exploring the random phase approximation: Application to CO adsorbed on Cu(111). Physical Review B, 80(4): 045402. doi:10.1103/PhysRevB.80.045402.

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 Creators:
Ren, Xinguo1, Author           
Rinke, Patrick1, Author           
Scheffler, Matthias1, Author           
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1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              

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 Abstract: The adsorption of CO on the Cu(111) surface is investigated in the random phase approximation (RPA) as formulated within the adiabatic connection fluctuation-dissipation theorem. The RPA adsorption energy is obtained by adding a "local exchange-correlation correction" that is extrapolated from cluster calculations of increasing size, to the Perdew-Burke-Ernzerhof (PBE) value for the extended system. In comparison to density-functional theory calculations with the generalized gradient functionals PBE and AM05 and the hybrid functionals PBE0 and HSE03, we find a hierarchy of improved performance from AM05/PBE to PBE0/HSE03, and from PBE0/HSE03 to RPA, both in terms of the absolute adsorption energy as well as the adsorptionenergy difference between the atop and the hollow fcc sites. In particular, the very weak atop site preference at the PBE0/HSE03 level is further stabilized by about 0.2 eV in the RPA. The mechanism behind this improvement is analyzed in terms of the GW density of states that gives a spectral representation en par with the RPA formalism for the total energy.

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Language(s): eng - English
 Dates: 2009-07-02
 Publication Status: Published in print
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 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevB.80.045402
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Title: Physical Review B
  Alternative Title : Phys. Rev. B
Source Genre: Journal
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Pages: - Volume / Issue: 80 (4) Sequence Number: 045402 Start / End Page: - Identifier: -