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Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory

MPS-Authors
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Caruso,  Fabio
Theory, Fritz Haber Institute, Max Planck Society;

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Rohr,  Daniel
Theory, Fritz Haber Institute, Max Planck Society;
Department of Chemistry, Rice University;

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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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Rubio,  Angel
Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento de F;
Theory, Fritz Haber Institute, Max Planck Society;
European Theoretical Spectroscopy Facility;

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

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Fulltext (public)

PhysRevLett.110.146403.pdf
(Publisher version), 260KB

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Citation

Caruso, F., Rohr, D., Hellgren, M., Ren, X., Rinke, P., Rubio, A., et al. (2013). Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory. Physical Review Letters, 110(14): 146403. doi:10.1103/PhysRevLett.110.146403.


Cite as: http://hdl.handle.net/11858/00-001M-0000-000E-EEE7-5
Abstract
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.