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Título: | Bond breaking and bond formation: How electron correlation is captured in many-body perturbation theory and density-functional theory |
Autor: | Caruso, Fabio; Rohr, Daniel R. CSIC; Hellgren, Maria; Ren, Xinguo; Rinke, Patrick; Rubio, Angel CSIC ORCID; Scheffler, Matthias | Fecha de publicación: | 2013 | Editor: | American Physical Society | Citación: | Physical Review Letters 110: 146403 (2013) | Resumen: | For 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. | Versión del editor: | http://dx.doi.org/10.1103/PhysRevLett.110.146403 | URI: | http://hdl.handle.net/10261/94966 | DOI: | 10.1103/PhysRevLett.110.146403 | Identificadores: | doi: 10.1103/PhysRevLett.110.146403 issn: 0031-9007 e-issn: 1079-7114 |
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Bond breaking.pdf | 259,23 kB | Adobe PDF | Visualizar/Abrir |
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