On the exact formulation of multi-configuration density-functional theory: electron density versus orbitals occupation.
Saved in:
| Title: | On the exact formulation of multi-configuration density-functional theory: electron density versus orbitals occupation. |
|---|---|
| Authors: | Fromager, Emmanuel1 |
| Source: | Molecular Physics. Mar2015, Vol. 113 Issue 5, p419-434. 16p. |
| Subjects: | Multi-configurational self-consistent field method, Density functional theory, Electron density, Molecular orbitals, Hubbard model |
| Abstract: | The exact formulation of multi-configuration density-functional theory is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of configuration interaction methods with orbital occupation functionals is explored at the formal level through the separation of correlation effects in the orbital space. When applied to model Hamiltonians, this approach leads to an exact site-occupation embedding theory (SOET). An adiabatic connection expression is derived for the complementary bath functional and a comparison with density matrix embedding theory is made. Illustrative results are given for the simple two-site Hubbard model. SOET is then applied to a quantum chemical Hamiltonian, thus leading to an exact complete active space site-occupation functional theory (CASSOFT) where active electrons are correlated explicitly within the CAS and the remaining contributions to the correlation energy are described with an orbital occupation functional. The computational implementation of SOET and CASSOFT as well as the development of approximate functionals are left for future work. [ABSTRACT FROM AUTHOR] |
| Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
|---|---|
| Header | DbId: egs DbLabel: Engineering Source An: 101005825 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
| IllustrationInfo | |
| Items | – Name: Title Label: Title Group: Ti Data: On the exact formulation of multi-configuration density-functional theory: electron density versus orbitals occupation. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Fromager%2C+Emmanuel%22">Fromager, Emmanuel</searchLink><relatesTo>1</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Molecular+Physics%22">Molecular Physics</searchLink>. Mar2015, Vol. 113 Issue 5, p419-434. 16p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Multi-configurational+self-consistent+field+method%22">Multi-configurational self-consistent field method</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Electron+density%22">Electron density</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+orbitals%22">Molecular orbitals</searchLink><br /><searchLink fieldCode="DE" term="%22Hubbard+model%22">Hubbard model</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The exact formulation of multi-configuration density-functional theory is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of configuration interaction methods with orbital occupation functionals is explored at the formal level through the separation of correlation effects in the orbital space. When applied to model Hamiltonians, this approach leads to an exact site-occupation embedding theory (SOET). An adiabatic connection expression is derived for the complementary bath functional and a comparison with density matrix embedding theory is made. Illustrative results are given for the simple two-site Hubbard model. SOET is then applied to a quantum chemical Hamiltonian, thus leading to an exact complete active space site-occupation functional theory (CASSOFT) where active electrons are correlated explicitly within the CAS and the remaining contributions to the correlation energy are described with an orbital occupation functional. The computational implementation of SOET and CASSOFT as well as the development of approximate functionals are left for future work. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=101005825 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1080/00268976.2014.993342 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 16 StartPage: 419 Subjects: – SubjectFull: Multi-configurational self-consistent field method Type: general – SubjectFull: Density functional theory Type: general – SubjectFull: Electron density Type: general – SubjectFull: Molecular orbitals Type: general – SubjectFull: Hubbard model Type: general Titles: – TitleFull: On the exact formulation of multi-configuration density-functional theory: electron density versus orbitals occupation. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Fromager, Emmanuel IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 03 Text: Mar2015 Type: published Y: 2015 Identifiers: – Type: issn-print Value: 00268976 Numbering: – Type: volume Value: 113 – Type: issue Value: 5 Titles: – TitleFull: Molecular Physics Type: main |
| ResultId | 1 |
