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

Hellgren, M., Caruso, F., Rohr, D. R., Ren, X., Rubio, A., Scheffler, M., et al. (2015). Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation. Physical Review B, 91(16): 165110. doi:10.1103/PhysRevB.91.165110.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0026-CB9A-F Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0027-F626-1
Genre: Journal Article

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PhysRevB.91.165110.pdf (Publisher version), 802KB
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PhysRevB.91.165110.pdf
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2015
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http://dx.doi.org/10.1103/PhysRevB.91.165110 (Publisher version)
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Locator:
http://arxiv.org/abs/1412.7507 (Preprint)
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 Creators:
Hellgren, Maria1, 2, Author
Caruso, Fabio3, Author
Rohr, Daniel R.4, Author
Ren, Xinguo5, Author
Rubio, Angel4, 6, 7, Author              
Scheffler, Matthias7, Author
Rinke, Patrick7, 8, Author
Affiliations:
1International School for Advanced Studies (SISSA), via Bonomea 265, 34136 Trieste, Italy, ou_persistent22              
2Physics and Materials Science Research Unit, University of Luxembourg, 162a avenue de la Faïencerie, L-1511 Luxembourg, Luxembourg, ou_persistent22              
3Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom, ou_persistent22              
4Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento de F, ou_persistent22              
5Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei, 230026, China, ou_persistent22              
6Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2074320              
7Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
8COMP/Department of Applied Physics, Aalto University, P.O. Box 11100, Aalto FI-00076, Finland, ou_persistent22              

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Free keywords: PACS numbers: 71.10.−w, 31.15.E−
 Abstract: We 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.

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Language(s): eng - English
 Dates: 2015-03-162014-12-232015-04-072015-04-15
 Publication Status: Published in print
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevB.91.165110
arXiv: 1412.7507
 Degree: -

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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 91 (16) Sequence Number: 165110 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008