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Bond breaking and bond formation: How electron correlation is captured in many-body perturbation theory and density-functional theory

AuthorsCaruso, Fabio; Rohr, Daniel R.; Hellgren, Maria; Ren, Xinguo; Rinke, Patrick; Rubio, Angel ; Scheffler, Matthias
Issue Date2013
PublisherAmerican Physical Society
CitationPhysical Review Letters 110: 146403 (2013)
AbstractFor the paradigmatic case of H2 dissociation, we compare state-of-the-art many-body perturbation theory in the GW approximation and density-functional theory in the exact-exchange plus random-phase approximation (RPA) for the correlation energy. For an unbiased comparison and to prevent spurious starting point effects, both approaches are iterated to full self-consistency (i.e., sc-RPA and sc-GW). The exchange-correlation diagrams in both approaches are topologically identical, but in sc-RPA they are evaluated with noninteracting and in sc-GW with interacting Green functions. This has a profound consequence for the dissociation region, where sc-RPA is superior to sc-GW. We argue that for a given diagrammatic expansion, sc-RPA outperforms sc-GW when it comes to bond breaking. We attribute this to the difference in the correlation energy rather than the treatment of the kinetic energy. © 2013 American Physical Society.
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevLett.110.146403
Identifiersdoi: 10.1103/PhysRevLett.110.146403
issn: 0031-9007
e-issn: 1079-7114
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