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ThreeBodyTB.jl code for fast and accurate tight binding band structure and total energy calculations across the periodic table.
This includes the code for the ThreeBodyTB.jl project as well as a set of Quantum Espresso density functional theory calculations used to fit the tight binding coefficients.
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| accrualPeriodicity | irregular |
| bureauCode |
[ "006:55" ] |
| contactPoint |
{ "fn": "Kevin Garrity", "hasEmail": "mailto:kevin.garrity@nist.gov" } |
| description | This includes the code for the ThreeBodyTB.jl project as well as a set of Quantum Espresso density functional theory calculations used to fit the tight binding coefficients. |
| distribution |
[ { "title": "Github for the code", "format": "Julia programming language and markdown", "accessURL": "https://github.com/usnistgov/ThreeBodyTB.jl", "description": "Github for the ThreeBodyTB.jl project on usnistgov. Follow links to documentation at https://pages.nist.gov/ThreeBodyTB.jl/" } ] |
| identifier | ark:/88434/mds2-3998 |
| issued | 2025-09-29 |
| keyword |
[ "DFT", "ThreeBodyTB.jl", "density functional theory", "first principles", "jarvis", "pbesol", "quantum espresso", "tight-binding" ] |
| landingPage | https://github.com/usnistgov/ThreeBodyTB.jl |
| language |
[ "en" ] |
| license | https://www.nist.gov/open/license |
| modified | 2025-09-16 00:00:00 |
| programCode |
[ "006:045" ] |
| publisher |
{ "name": "National Institute of Standards and Technology", "@type": "org:Organization" } |
| references |
[ "https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.7.044603" ] |
| theme |
[ "Chemistry:Theoretical chemistry and modeling", "Electronics:Semiconductors", "Materials:Modeling and computational material science", "Physics:Condensed matter" ] |
| title | ThreeBodyTB.jl code for fast and accurate tight binding band structure and total energy calculations across the periodic table. |
