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Exploring the random phase approximation: Application to CO adsorbed on Cu(111)
Open accessAbstract
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 adsorption-energy 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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Cited by
Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468
Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment
Paier, J., Penschke, C., & Sauer, J. (2013) · Chemical Reviews · doi:10.1021/cr3004949 · Cited by 1,075
van der Waals forces in density functional theory: a review of the vdW-DF method
Berland, K., Cooper, V. R., Lee, K., Schröder, E., Thonhauser, T., Hyldgaard, P., & Lundqvist, B. I. (2015) · Reports on Progress in Physics · doi:10.1088/0034-4885/78/6/066501 · Cited by 847
Random-phase approximation and its applications in computational chemistry and materials science
Ren, X., Rinke, P., Joas, C., & Scheffler, M. (2012) · Journal of Materials Science · doi:10.1007/s10853-012-6570-4 · Cited by 610
Self-citationElectron correlation methods based on the random phase approximation
Eshuis, H., Bates, J. E., & Furche, F. (2012) · Theoretical Chemistry Accounts · doi:10.1007/s00214-011-1084-8 · Cited by 425
Metadata
- Authors
- Ren, X., Rinke, P., & Scheffler, M.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2009-07-02
- Volume
- 80
- Issue
- 4
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2062820224
- Cited by
- 193
- References
- 0
- FWCI
- 8.36
- Type
- journal article
- Language
- en
- Open access
- hybrid
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