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

By Xinguo Ren, Patrick Rinke, Matthias Scheffler. 2009

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The adsorption of CO on the Cu111 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.

Subfields: Atmospheric Science, Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/ddb761e40fc8985db9560c8b54e2ff8d940551f5

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In Atomic and Molecular Physics, and Optics

In Materials Chemistry

Citations in the corpus

van der Waals forces in density functional theory: a review of the vdW-DF method (2014, background): “[294] X.”