A Regularized Second-Order Correlation Method from Green’s Function Theory Article Swipe
Christopher J. N. Coveney
,
David P. Tew
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jctc.3c00246
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jctc.3c00246
[Image: see text] We present a scalable single-particle framework to treat electronic correlation in molecules and materials motivated by Green’s function theory. We derive a size-extensive Brillouin-Wigner perturbation theory from the single-particle Green’s function by introducing the Goldstone self-energy. This new ground state correlation energy, referred to as Quasi-Particle MP2 theory (QPMP2), avoids the characteristic divergences present in both second-order Møller–Plesset perturbation theory and Coupled Cluster Singles and Doubles within the strongly correlated regime. We show that the exact ground state energy and properties of the Hubbard dimer are reproduced by QPMP2 and demonstrate the advantages of the approach for larger Hubbard models where the metal-to-insulator transition is qualitatively reproduced, contrasting with the complete failure of traditional methods. We apply this formalism to characteristic strongly correlated molecular systems and show that QPMP2 provides an efficient, size-consistent regularization of MP2.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.jctc.3c00246
- OA Status
- hybrid
- Cited By
- 18
- References
- 76
- Related Works
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- OpenAlex ID
- https://openalex.org/W4382181961
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https://openalex.org/W4382181961Canonical identifier for this work in OpenAlex
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https://doi.org/10.1021/acs.jctc.3c00246Digital Object Identifier
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A Regularized Second-Order Correlation Method from Green’s Function TheoryWork title
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2023Year of publication
- Publication date
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2023-06-27Full publication date if available
- Authors
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Christopher J. N. Coveney, David P. TewList of authors in order
- Landing page
-
https://doi.org/10.1021/acs.jctc.3c00246Publisher landing page
- Open access
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YesWhether a free full text is available
- OA status
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hybridOpen access status per OpenAlex
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https://doi.org/10.1021/acs.jctc.3c00246Direct OA link when available
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Physics, Ground state, Statistical physics, Coupled cluster, Perturbation theory (quantum mechanics), Goldstone, Formalism (music), Electronic correlation, Quantum mechanics, Hubbard model, Molecule, Superconductivity, Visual arts, Art, Musical, Geodesy, GeographyTop concepts (fields/topics) attached by OpenAlex
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18Total citation count in OpenAlex
- Citations by year (recent)
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2025: 9, 2024: 6, 2023: 3Per-year citation counts (last 5 years)
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76Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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| referenced_works | https://openalex.org/W2023075769, https://openalex.org/W2042293158, https://openalex.org/W2013861369, https://openalex.org/W2011131906, https://openalex.org/W3191051634, https://openalex.org/W4200048911, https://openalex.org/W2104824639, https://openalex.org/W2015671724, https://openalex.org/W2322612623, https://openalex.org/W2574902060, https://openalex.org/W2923924780, https://openalex.org/W2171849317, https://openalex.org/W4281618988, https://openalex.org/W2000446069, https://openalex.org/W4287378460, https://openalex.org/W4239959335, https://openalex.org/W3028911059, https://openalex.org/W2227286462, https://openalex.org/W2225673659, https://openalex.org/W2046472235, https://openalex.org/W1968238268, https://openalex.org/W2081796865, https://openalex.org/W1584675441, https://openalex.org/W2098614082, https://openalex.org/W2316747092, https://openalex.org/W2066481445, https://openalex.org/W1997641598, https://openalex.org/W1982611211, https://openalex.org/W2277521370, https://openalex.org/W2738794186, https://openalex.org/W2167730002, https://openalex.org/W2469069382, https://openalex.org/W2001417616, https://openalex.org/W3039685776, https://openalex.org/W2989812149, https://openalex.org/W2166603395, https://openalex.org/W3078249054, https://openalex.org/W2014094922, https://openalex.org/W2039488279, https://openalex.org/W2011327487, https://openalex.org/W2021933156, https://openalex.org/W2780208476, https://openalex.org/W2315553524, https://openalex.org/W2373450138, https://openalex.org/W2257722334, https://openalex.org/W1966108022, https://openalex.org/W2740005393, https://openalex.org/W2316363431, https://openalex.org/W2171233371, https://openalex.org/W1806543486, https://openalex.org/W3111066897, https://openalex.org/W3188845609, https://openalex.org/W3160978920, https://openalex.org/W2075153947, https://openalex.org/W2021326237, https://openalex.org/W2210554061, https://openalex.org/W1893864775, https://openalex.org/W2045655403, https://openalex.org/W1998254538, https://openalex.org/W2903271077, https://openalex.org/W2288540688, https://openalex.org/W2756519801, https://openalex.org/W2884025209, https://openalex.org/W4200531465, https://openalex.org/W3155906982, https://openalex.org/W4361273800, https://openalex.org/W3101940305, https://openalex.org/W4295727101, https://openalex.org/W3189199947, https://openalex.org/W2997872173, https://openalex.org/W3210914163, https://openalex.org/W3179489498, https://openalex.org/W3103637522, https://openalex.org/W3103272505, https://openalex.org/W4381308050, https://openalex.org/W2072872008 |
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| corresponding_author_ids | https://openalex.org/A5058596787 |
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| institutions_distinct_count | 2 |
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| sustainable_development_goals[0].score | 0.5099999904632568 |
| sustainable_development_goals[0].display_name | Affordable and clean energy |
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