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Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation

AuthorsHellgren, Maria; Caruso, Fabio; Rohr, Daniel R.; Ren, Xinguo; Rubio, Angel ; Scheffler, Matthias; Rinke, Patrick
Issue Date2015
PublisherAmerican Physical Society
CitationPhysical Review B 91(16): 165110 (2015)
AbstractWe investigate static correlation and delocalization errors in the self-consistent GW and random-phase approximation (RPA) by studying molecular dissociation of the H2 and LiH molecules. Although both approximations contain topologically identical diagrams, the nonlocality and frequency dependence of the GW self-energy crucially influence the different energy contributions to the total energy as compared to the use of a static local potential in the RPA. The latter leads to significantly larger correlation energies, which allow for a better description of static correlation at intermediate bond distances. The substantial error found in GW is further analyzed by comparing spin-restricted and spin-unrestricted calculations. At large but finite nuclear separation, their difference gives an estimate of the so-called fractional spin error normally determined only in the dissociation limit. Furthermore, a calculation of the dipole moment of the LiH molecule at dissociation reveals a large delocalization error in GW making the fractional charge error comparable to the RPA. The analyses are supplemented by explicit formulas for the GW Green's function and total energy of a simplified two-level model providing additional insights into the dissociation limit.
DescriptionUnder the terms of the Creative Commons Attribution License 3.0 (CC-BY).
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevB.91.165110
Identifiersdoi: 10.1103/PhysRevB.91.165110
issn: 2469-9950
e-issn: 2469-9969
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