/ThreeBodyTB.jl

Three body tight-binding code.

Primary LanguageJulia

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ThreeBodyTB.jl

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Three-body tight-binding package. Run TB calculations with nearly DFT (pbesol) accuracy in seconds, using a pre-fit and tested model with two-body and three-body interactions between atoms.

Or fit your own coefficients!

Calculate energies, forces, and band structures.

Very preliminary. Basic functionality might work.