Performance of Relativistic Effective Core Potentials for Closed‐Shell Superheavy Element Halides in DFT and TDDFT Calculations.
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| Title: | Performance of Relativistic Effective Core Potentials for Closed‐Shell Superheavy Element Halides in DFT and TDDFT Calculations. |
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| Authors: | Yang, Tingting1 (AUTHOR), Li, Xuan1 (AUTHOR), Guo, Minggang1 (AUTHOR) guomg1992@126.com |
| Source: | Journal of Computational Chemistry. 2/15/2026, Vol. 47 Issue 5, p1-17. 17p. |
| Subjects: | Pseudopotential method, Superheavy elements, Halides, Time-dependent density functional theory, Density functional theory, Computational chemistry, Spin-orbit interactions |
| Geographic Terms: | Stuttgart (Germany) |
| Abstract: | The accuracy of pseudopotentials (PPs) in density functional theory (DFT) and time‐dependent DFT (TDDFT) calculations has been studied previously. However, the performance of PPs including spin‐orbit coupling (SOC) for superheavy element compounds where SOC is very strong was rarely investigated. In this work, we report the performance of the small‐core energy‐consistent PPs developed by Stuttgart groups on the ground state bond lengths, force constants, dissociation energies in DFT calculations and on vertical excitation energies in TDDFT calculations for a series of closed‐shell superheavy element halides, compared with results obtained using all‐electron Dirac‐Coulomb(‐Gaunt) Hamiltonian. In most cases, results with the PPs are in good agreement with all‐electron results in scalar relativistic and SOC calculations. PP deviations are insensitive to the employed exchange‐correlation functionals in most cases. Effects of the basis set on these properties in PP calculations are very small. Our results indicate that reasonable DFT and TDDFT results can be given by such PPs for these superheavy elements halides. [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.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 191614937 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Performance of Relativistic Effective Core Potentials for Closed‐Shell Superheavy Element Halides in DFT and TDDFT Calculations. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Yang%2C+Tingting%22">Yang, Tingting</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Li%2C+Xuan%22">Li, Xuan</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Guo%2C+Minggang%22">Guo, Minggang</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> guomg1992@126.com</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Computational+Chemistry%22">Journal of Computational Chemistry</searchLink>. 2/15/2026, Vol. 47 Issue 5, p1-17. 17p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Pseudopotential+method%22">Pseudopotential method</searchLink><br /><searchLink fieldCode="DE" term="%22Superheavy+elements%22">Superheavy elements</searchLink><br /><searchLink fieldCode="DE" term="%22Halides%22">Halides</searchLink><br /><searchLink fieldCode="DE" term="%22Time-dependent+density+functional+theory%22">Time-dependent density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Computational+chemistry%22">Computational chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Spin-orbit+interactions%22">Spin-orbit interactions</searchLink> – Name: SubjectGeographic Label: Geographic Terms Group: Su Data: <searchLink fieldCode="DE" term="%22Stuttgart+%28Germany%29%22">Stuttgart (Germany)</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The accuracy of pseudopotentials (PPs) in density functional theory (DFT) and time‐dependent DFT (TDDFT) calculations has been studied previously. However, the performance of PPs including spin‐orbit coupling (SOC) for superheavy element compounds where SOC is very strong was rarely investigated. In this work, we report the performance of the small‐core energy‐consistent PPs developed by Stuttgart groups on the ground state bond lengths, force constants, dissociation energies in DFT calculations and on vertical excitation energies in TDDFT calculations for a series of closed‐shell superheavy element halides, compared with results obtained using all‐electron Dirac‐Coulomb(‐Gaunt) Hamiltonian. In most cases, results with the PPs are in good agreement with all‐electron results in scalar relativistic and SOC calculations. PP deviations are insensitive to the employed exchange‐correlation functionals in most cases. Effects of the basis set on these properties in PP calculations are very small. Our results indicate that reasonable DFT and TDDFT results can be given by such PPs for these superheavy elements halides. [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: BibEntity: Identifiers: – Type: doi Value: 10.1002/jcc.70320 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 17 StartPage: 1 Subjects: – SubjectFull: Pseudopotential method Type: general – SubjectFull: Superheavy elements Type: general – SubjectFull: Halides Type: general – SubjectFull: Time-dependent density functional theory Type: general – SubjectFull: Density functional theory Type: general – SubjectFull: Computational chemistry Type: general – SubjectFull: Spin-orbit interactions Type: general – SubjectFull: Stuttgart (Germany) Type: general Titles: – TitleFull: Performance of Relativistic Effective Core Potentials for Closed‐Shell Superheavy Element Halides in DFT and TDDFT Calculations. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Yang, Tingting – PersonEntity: Name: NameFull: Li, Xuan – PersonEntity: Name: NameFull: Guo, Minggang IsPartOfRelationships: – BibEntity: Dates: – D: 15 M: 02 Text: 2/15/2026 Type: published Y: 2026 Identifiers: – Type: issn-print Value: 01928651 Numbering: – Type: volume Value: 47 – Type: issue Value: 5 Titles: – TitleFull: Journal of Computational Chemistry Type: main |
| ResultId | 1 |
