A closed local-orbital unified description of DFT and many-body effects Article Swipe
F. Flóres
,
Diego Soler‐Polo
,
José Ortega
·
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.1088/1361-648x/ac6eae
YOU?
·
· 2022
· Open Access
·
· DOI: https://doi.org/10.1088/1361-648x/ac6eae
Density functional theory (DFT) is usually formulated in terms of the electron density as a function of position n ( r ). Here we discuss an alternative formulation of DFT in terms of the orbital occupation numbers { n α } associated with a local-orbital orthonormal basis set { ϕ α }. First, we discuss how the building blocks of DFT, namely the Hohenberg–Kohn theorems, the Levy–Lieb approach and the Kohn–Sham method, can be adapted for a description in terms of { n α }. In particular, the total energy is now a function of { n α }, E [{ n α }], and a Kohn–Sham-like Hamiltonian is derived introducing the effects of the electron–electron interactions via effective potentials, . In a second step we consider the Hartree and exchange energies and discuss how to describe them, in the spirit of a DFT approach, in terms of the orbital occupation numbers. In this contribution special attention is paid to the description of the (intra-atomic) correlation energy and corresponding correlation potentials { V corr, α }. For this purpose, a model system is analyzed in detail, whereby an atomic Hamiltonian interacts with the environment via a simplified model; the use of this model allows us to obtain the correlation energy and potentials (in terms of { n α }) for different cases corresponding to low, intermediate and high electron correlations.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1088/1361-648x/ac6eae
- OA Status
- green
- Cited By
- 4
- References
- 41
- Related Works
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- OpenAlex ID
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https://openalex.org/W4280557413Canonical identifier for this work in OpenAlex
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https://doi.org/10.1088/1361-648x/ac6eaeDigital Object Identifier
- Title
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A closed local-orbital unified description of DFT and many-body effectsWork title
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2022Year of publication
- Publication date
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2022-05-11Full publication date if available
- Authors
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F. Flóres, Diego Soler‐Polo, José OrtegaList of authors in order
- Landing page
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https://doi.org/10.1088/1361-648x/ac6eaePublisher landing page
- Open access
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YesWhether a free full text is available
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greenOpen access status per OpenAlex
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https://hdl.handle.net/10486/710978Direct OA link when available
- Concepts
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Hamiltonian (control theory), Orthonormal basis, Kohn–Sham equations, Density functional theory, Physics, Atomic orbital, Electron, Basis set, Quantum mechanics, Statistical physics, Computational chemistry, Atomic physics, Mathematics, Chemistry, Mathematical optimizationTop concepts (fields/topics) attached by OpenAlex
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4Total citation count in OpenAlex
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2024: 2, 2023: 2Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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| primary_location.source.display_name | Journal of Physics Condensed Matter |
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| primary_location.source.host_organization_name | IOP Publishing |
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| primary_location.source.host_organization_lineage_names | IOP Publishing, Institute of Physics |
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| primary_location.version | publishedVersion |
| primary_location.raw_type | journal-article |
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| primary_location.raw_source_name | Journal of Physics: Condensed Matter |
| primary_location.landing_page_url | https://doi.org/10.1088/1361-648x/ac6eae |
| publication_date | 2022-05-11 |
| publication_year | 2022 |
| referenced_works | https://openalex.org/W2230728100, https://openalex.org/W2026444402, https://openalex.org/W1981368803, https://openalex.org/W2011327487, https://openalex.org/W1988150410, https://openalex.org/W1702302023, https://openalex.org/W2077325894, https://openalex.org/W1966156734, https://openalex.org/W1977700257, https://openalex.org/W2780634391, https://openalex.org/W2981183547, https://openalex.org/W2776647708, https://openalex.org/W2752263800, https://openalex.org/W2033919726, https://openalex.org/W2037624528, https://openalex.org/W1999019139, https://openalex.org/W1985250021, https://openalex.org/W1988172970, https://openalex.org/W2079189670, https://openalex.org/W2059906889, https://openalex.org/W3179801573, https://openalex.org/W2070193070, https://openalex.org/W4205439904, https://openalex.org/W1968853844, https://openalex.org/W1982356449, https://openalex.org/W2143981217, https://openalex.org/W2023390323, https://openalex.org/W2020502546, https://openalex.org/W2061056394, https://openalex.org/W2526397171, https://openalex.org/W2507946536, https://openalex.org/W2105879468, https://openalex.org/W2102084509, https://openalex.org/W2043691039, https://openalex.org/W2775824152, https://openalex.org/W3008585578, https://openalex.org/W2051769531, https://openalex.org/W1965751309, https://openalex.org/W1496132708, https://openalex.org/W2059315794, https://openalex.org/W386595995 |
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