{"@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": [{"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/", "format": "Julia programming language and markdown", "title": "Github for the code"}], "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": {"@type": "org:Organization", "name": "National Institute of Standards and Technology"}, "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."}