ThreeBodyTB.jl Documentation

A three-body tight binding program written in Julia

Primary Author: Kevin F. Garrity, NIST

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

Package Features

  • Run tight-binding calculations with near DFT level accuracy (PBEsol).
  • Get results in seconds based on pre-fit parameters from across periodic table.
  • 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.
  • Plotting based on interface of Plots.jl

New features

  • Larger and better tested set of coefficients
  • Coefficients for three-atom interactions for thousands of common combinations
  • Magnetism (set nspin=2 in scf_energy and similar functions)
  • Charged unit cells
  • Sparse matrix implementation of many key functions
  • Improved performance

User's guide