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Journal Article

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

MPS-Authors
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Ren,  Xinguo
Theory, Fritz Haber Institute, Max Planck Society;

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Rinke,  Patrick
Theory, Fritz Haber Institute, Max Planck Society;

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Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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PRB-80-045402-2009.pdf
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Citation

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.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0010-F8A8-E
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.