Exchange-correlation functionals in 2D materials: applications, challenges, and limitations.
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| Title: | Exchange-correlation functionals in 2D materials: applications, challenges, and limitations. |
|---|---|
| Authors: | Javed, Ahsan1,2 (AUTHOR), Shaheen, Mahvish1 (AUTHOR), Shahbaz, Muhammad3 (AUTHOR), Sufyan Ramzan, Muhammad4 (AUTHOR), Ullah, Rafi5 (AUTHOR), Jiang, Wei1 (AUTHOR) wjiang@bit.edu.cn |
| Source: | Nanotechnology. 2026, Vol. 37 Issue 36, p1-29. 29p. |
| Subjects: | Density functionals, Two-dimensional materials (Nanotechnology), Machine learning, Van der Waals forces, Quantum confinement effects, Density functional theory |
| Abstract: | The rapid development of two-dimensional (2D) materials has reshaped modern nanoscience, offering properties that differ fundamentally from their bulk counterparts. As experimental discovery accelerates, the need for reliable computational techniques has become increasingly important. Within the framework of density functional theory, this review explores the critical role of exchange-correlation (XC) functionals in predicting key material properties such as structural, optoelectronic, magnetic, and thermal properties. We examine the challenges posed by quantum confinement, anisotropic screening, and van der Waals interactions, which conventional functionals often fail to describe. Advanced approaches, including meta-generalized gradient approximation, hybrid functionals, and many-body perturbation theory (e.g. GW and Bethe–Salpeter equation), are assessed for their improved accuracy in capturing electronic structure and excitonic effects. We further discuss the non-universality of functionals across different 2D material families and the emerging role of machine learning to enhance computational efficiency. Finally, the review outlines current limitations and emerging strategies, providing a roadmap for advancing XC functionals and beyond, to enable the practical design and application of 2D materials. [ABSTRACT FROM AUTHOR] |
| Copyright of Nanotechnology is the property of IOP Publishing 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: 196829787 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Exchange-correlation functionals in 2D materials: applications, challenges, and limitations. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Javed%2C+Ahsan%22">Javed, Ahsan</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Shaheen%2C+Mahvish%22">Shaheen, Mahvish</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Shahbaz%2C+Muhammad%22">Shahbaz, Muhammad</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Sufyan+Ramzan%2C+Muhammad%22">Sufyan Ramzan, Muhammad</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ullah%2C+Rafi%22">Ullah, Rafi</searchLink><relatesTo>5</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Jiang%2C+Wei%22">Jiang, Wei</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> wjiang@bit.edu.cn</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Nanotechnology%22">Nanotechnology</searchLink>. 2026, Vol. 37 Issue 36, p1-29. 29p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink><br /><searchLink fieldCode="DE" term="%22Two-dimensional+materials+%28Nanotechnology%29%22">Two-dimensional materials (Nanotechnology)</searchLink><br /><searchLink fieldCode="DE" term="%22Machine+learning%22">Machine learning</searchLink><br /><searchLink fieldCode="DE" term="%22Van+der+Waals+forces%22">Van der Waals forces</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+confinement+effects%22">Quantum confinement effects</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: The rapid development of two-dimensional (2D) materials has reshaped modern nanoscience, offering properties that differ fundamentally from their bulk counterparts. As experimental discovery accelerates, the need for reliable computational techniques has become increasingly important. Within the framework of density functional theory, this review explores the critical role of exchange-correlation (XC) functionals in predicting key material properties such as structural, optoelectronic, magnetic, and thermal properties. We examine the challenges posed by quantum confinement, anisotropic screening, and van der Waals interactions, which conventional functionals often fail to describe. Advanced approaches, including meta-generalized gradient approximation, hybrid functionals, and many-body perturbation theory (e.g. GW and Bethe–Salpeter equation), are assessed for their improved accuracy in capturing electronic structure and excitonic effects. We further discuss the non-universality of functionals across different 2D material families and the emerging role of machine learning to enhance computational efficiency. Finally, the review outlines current limitations and emerging strategies, providing a roadmap for advancing XC functionals and beyond, to enable the practical design and application of 2D materials. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Nanotechnology is the property of IOP Publishing 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: 10.1088/1361-6528/ae9d27 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 29 StartPage: 1 Subjects: – SubjectFull: Density functionals Type: general – SubjectFull: Two-dimensional materials (Nanotechnology) Type: general – SubjectFull: Machine learning Type: general – SubjectFull: Van der Waals forces Type: general – SubjectFull: Quantum confinement effects Type: general – SubjectFull: Density functional theory Type: general Titles: – TitleFull: Exchange-correlation functionals in 2D materials: applications, challenges, and limitations. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Javed, Ahsan – PersonEntity: Name: NameFull: Shaheen, Mahvish – PersonEntity: Name: NameFull: Shahbaz, Muhammad – PersonEntity: Name: NameFull: Sufyan Ramzan, Muhammad – PersonEntity: Name: NameFull: Ullah, Rafi – PersonEntity: Name: NameFull: Jiang, Wei IsPartOfRelationships: – BibEntity: Dates: – D: 11 M: 09 Text: 2026 Type: published Y: 2026 Identifiers: – Type: issn-print Value: 09574484 Numbering: – Type: volume Value: 37 – Type: issue Value: 36 Titles: – TitleFull: Nanotechnology Type: main |
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