ThreeBodyTB.jl

Code for accurate and efficient electronic structure calculations using tight-binding (TB), including three-body interactions. Run TB calculations with nearly DFT (pbesol) accuracy in seconds, using a pre-fit and tested model for most elemental or binary systems.

Or fit your own coefficients!

Calculate energies, forces, and band structures.

ThreeBodyTB is written in the Julia programming language, for easy and efficient computations.

See documentation for more details.