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Pair‐Density Functional Theory Based on Spin‐Projected Unrestricted Hartree‐Fock Method: A Density‐Corrected Version.

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Title: Pair‐Density Functional Theory Based on Spin‐Projected Unrestricted Hartree‐Fock Method: A Density‐Corrected Version.
Authors: Wang, Shirong1 (AUTHOR), Xu, Xin1,2 (AUTHOR) xxchem@fudan.edu.cn
Source: Journal of Computational Chemistry. 5/30/2026, Vol. 47 Issue 14, p1-9. 9p.
Subjects: Density functional theory, Hartree-Fock approximation, Electron configuration, Bond energy (Chemistry), Transition metal compounds, Quantum chemistry, Electronic structure
Abstract: Achieving an accurate yet computationally efficient treatment of both static and dynamic electron correlation remains a central challenge in quantum chemistry. This work introduces a density‐corrected (DC) version of the recently proposed pair‐density functional theory based on the spin‐projected unrestricted Hartree‐Fock method (SU‐PDFT). SU‐PDFT combines spin‐projected unrestricted Hartree‐Fock (SUHF) with an on‐top pair‐density functional, offering a cost‐effective alternative to multiconfiguration pair‐density functional theory (MC‐PDFT). While SU‐PDFT provides moderate accuracy, it exhibits significant errors for properties such as spin splittings and transition‐metal bond dissociation energies. Inspired by density‐corrected DFT, we proposed here the density‐corrected SU‐PDFT (DC‐SU‐PDFT) method, which incorporates a density functional theory contribution in the self‐consistent step, yielding a pseudo‐spin density of higher quality. Benchmarks demonstrate that DC‐SU‐PDFT generally improves upon SU‐PDFT for spin splittings, bond dissociation energies of diatomic molecules, and isomerization energies, achieving an overall accuracy comparable to that of MC‐PDFT while retaining a favorable computational cost. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell 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.)
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DbLabel: Engineering Source
An: 194163587
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  Data: Pair‐Density Functional Theory Based on Spin‐Projected Unrestricted Hartree‐Fock Method: A Density‐Corrected Version.
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  Data: <searchLink fieldCode="AR" term="%22Wang%2C+Shirong%22">Wang, Shirong</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Xu%2C+Xin%22">Xu, Xin</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> xxchem@fudan.edu.cn</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Computational+Chemistry%22">Journal of Computational Chemistry</searchLink>. 5/30/2026, Vol. 47 Issue 14, p1-9. 9p.
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  Data: <searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Hartree-Fock+approximation%22">Hartree-Fock approximation</searchLink><br /><searchLink fieldCode="DE" term="%22Electron+configuration%22">Electron configuration</searchLink><br /><searchLink fieldCode="DE" term="%22Bond+energy+%28Chemistry%29%22">Bond energy (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Transition+metal+compounds%22">Transition metal compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+chemistry%22">Quantum chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: Achieving an accurate yet computationally efficient treatment of both static and dynamic electron correlation remains a central challenge in quantum chemistry. This work introduces a density‐corrected (DC) version of the recently proposed pair‐density functional theory based on the spin‐projected unrestricted Hartree‐Fock method (SU‐PDFT). SU‐PDFT combines spin‐projected unrestricted Hartree‐Fock (SUHF) with an on‐top pair‐density functional, offering a cost‐effective alternative to multiconfiguration pair‐density functional theory (MC‐PDFT). While SU‐PDFT provides moderate accuracy, it exhibits significant errors for properties such as spin splittings and transition‐metal bond dissociation energies. Inspired by density‐corrected DFT, we proposed here the density‐corrected SU‐PDFT (DC‐SU‐PDFT) method, which incorporates a density functional theory contribution in the self‐consistent step, yielding a pseudo‐spin density of higher quality. Benchmarks demonstrate that DC‐SU‐PDFT generally improves upon SU‐PDFT for spin splittings, bond dissociation energies of diatomic molecules, and isomerization energies, achieving an overall accuracy comparable to that of MC‐PDFT while retaining a favorable computational cost. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell 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.)
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RecordInfo BibRecord:
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    Identifiers:
      – Type: doi
        Value: 10.1002/jcc.70398
    Languages:
      – Code: eng
        Text: English
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      Pagination:
        PageCount: 9
        StartPage: 1
    Subjects:
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Hartree-Fock approximation
        Type: general
      – SubjectFull: Electron configuration
        Type: general
      – SubjectFull: Bond energy (Chemistry)
        Type: general
      – SubjectFull: Transition metal compounds
        Type: general
      – SubjectFull: Quantum chemistry
        Type: general
      – SubjectFull: Electronic structure
        Type: general
    Titles:
      – TitleFull: Pair‐Density Functional Theory Based on Spin‐Projected Unrestricted Hartree‐Fock Method: A Density‐Corrected Version.
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          Name:
            NameFull: Wang, Shirong
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          Name:
            NameFull: Xu, Xin
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          Dates:
            – D: 30
              M: 05
              Text: 5/30/2026
              Type: published
              Y: 2026
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              Value: 47
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              Value: 14
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            – TitleFull: Journal of Computational Chemistry
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