Hybrid functionals based on a screened Coulomb potential
Abstract
Hybrid density functionals are very successful in describing a wide range of molecular properties accurately. In large molecules and solids, however, calculating the exact (Hartree–Fock) exchange is computationally expensive, especially for systems with metallic characteristics. In the present work, we develop a new hybrid density functional based on a screened Coulomb potential for the exchange interaction which circumvents this bottleneck. The results obtained for structural and thermodynamic properties of molecules are comparable in quality to the most widely used hybrid functionals. In addition, we present results of periodic boundary condition calculations for both semiconducting and metallic single wall carbon nanotubes. Using a screened Coulomb potential for Hartree–Fock exchange enables fast and accurate hybrid calculations, even of usually difficult metallic systems. The high accuracy of the new screened Coulomb potential hybrid, combined with its computational advantages, makes it widely applicable to large molecules and periodic systems.
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Choosing a high-symmetry path for band structure comparison could result in an unsatisfactory arbitrary choice, as different standardization recipes exist and interesting features may occur far from high-symmetry lines.
“Choosing a high-symmetry path could result in an unsatisfactory arbitrary choice, as different recipes for the standardization of paths have been introduced in the recent literature [37, 38] and interesting features of the band structure may occur far from the high-symmetry lines (such as Weyl points) [39, 40].”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [37]
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- Authors
- Heyd, J., Scuseria, G. E., & Ernzerhof, M.
- Affiliations
- Rice University (US)
- Université de Montréal (CA)
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2003-05-08
- Volume
- 118
- Issue
- 18
- Pages
- 8207-8215
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2085093563
- Cited by
- 19,629
- References
- 35
- Citations by year
- 2026: 1587 · 2025: 2033 · 2024: 1892 · 2023: 1743 · 2022: 1751 · 2021: 1597 · 2020: 1553 · 2019: 1331 · 2018: 1161 · 2017: 1027 · 2016: 921 · 2015: 767 · 2014: 642 · 2013: 498 · 2012: 366
- FWCI
- 18.11
- Type
- journal article
- Language
- en
- Update notices
- correction (2006-06-07)
- Open access
- closed
- Locations
- The Journal of Chemical Physics (publishedVersion)
- Funders
- National Science Foundation
- Welch Foundation
- Natural Sciences and Engineering Research Council of Canada
- Division of Chemistry
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
- Physical Sciences › Materials Science › Electronic, Optical and Magnetic Materials › Nonlinear Optical Materials Research
- Keywords
- hybrid functionals, Yukawa potential, Hartree-Fock exchange, exchange-correlation functionals, metallic systems, single-walled carbon nanotubes, semiconducting carbon nanotubes, periodic boundary conditions, macromolecules
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