Fast and accurate prediction of material properties with three-body tight-binding model for the periodic table Article Swipe
Kevin F. Garrity
,
Kamal Choudhary
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1103/physrevmaterials.7.044603
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1103/physrevmaterials.7.044603
Parametrized tight-binding models fit to first-principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally only available for a limited number of atom combinations, making routine use of this method difficult. Furthermore, many previous models consider only simple two-body interactions, which limits accuracy. To tackle these challenges, we develop a density functional theory database of nearly 1 000 000 materials, which we use to fit a universal set of tight-binding parameters for 65 elements and their binary combinations. We include both two-body and three-body effective interaction terms in our model, plus self-consistent charge transfer, enabling our model to work for metallic, covalent, and ionic bonds with the same parameter set. To ensure predictive power, we adopt a learning framework where we repeatedly test the model on new low-energy crystal structures and then add them to the fitting data set, iterating until predictions improve. We distribute the materials database and tools developed in this paper publicly.
Related Topics
Concepts
Tight binding
Periodic table
Materials science
Binary number
Binding energy
Set (abstract data type)
Density functional theory
Statistical physics
Electronic structure
Computational chemistry
Computer science
Physics
Mathematics
Atomic physics
Quantum mechanics
Chemistry
Arithmetic
Programming language
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1103/physrevmaterials.7.044603
- OA Status
- green
- Cited By
- 17
- References
- 94
- Related Works
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- OpenAlex ID
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All OpenAlex metadata
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https://doi.org/10.1103/physrevmaterials.7.044603Digital Object Identifier
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Fast and accurate prediction of material properties with three-body tight-binding model for the periodic tableWork title
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articleOpenAlex work type
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enPrimary language
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2023Year of publication
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2023-04-14Full publication date if available
- Authors
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Kevin F. Garrity, Kamal ChoudharyList of authors in order
- Landing page
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https://doi.org/10.1103/physrevmaterials.7.044603Publisher landing page
- Open access
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YesWhether a free full text is available
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greenOpen access status per OpenAlex
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https://pmc.ncbi.nlm.nih.gov/articles/PMC10236923/pdf/nihms-1898216.pdfDirect OA link when available
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Tight binding, Periodic table, Materials science, Binary number, Binding energy, Set (abstract data type), Density functional theory, Statistical physics, Electronic structure, Computational chemistry, Computer science, Physics, Mathematics, Atomic physics, Quantum mechanics, Chemistry, Arithmetic, Programming languageTop concepts (fields/topics) attached by OpenAlex
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17Total citation count in OpenAlex
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2025: 9, 2024: 5, 2023: 3Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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| publication_date | 2023-04-14 |
| publication_year | 2023 |
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