ThreeBodyTB.jl Documentation

A three-body tight binding program written in Julia

Primary Maintainer: Kevin F. Garrity, NIST

Other Contributors: Kamal Choudhury, NIST

Note

This package is currently under development, but basic functionality should work. A manuscript has been submitted, a preprint link will be posted very shortly.

ThreeBodyTB.jl is a package for tight-binding, written in Julia.

For background on the method, please see our preprint at arXiv:2112.11585.

Package Features

  • Run tight-binding calculations with near DFT level accuracy (PBEsol functional).
  • Get results in seconds based on pre-fit parameters from across periodic table.
  • Coefficients pre-computed for 65 elements and any binary combination of those elements
  • Calculate band structures and total energies.
  • Get forces, stresses, and relax structures.
  • Parameters based on two- and three-body interactions.
  • Includes self-consistent treatment of long-range Coulomb interaction.
  • See also our python interface to this Julia code: TB3py
  • Based on over 800,000 DFT calculations available at jarvis-qetb
  • Plotting based on interface of Plots.jl

User's guide

Index