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ThreeBodyTB.jl

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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. NEW: ternary coefficients for most common ternary systems are available.

Or fit your own coefficients!

Calculate energies, forces, and band structures.

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

Easy Installation

After installing Julia (see here), start a REPL and install using the package manager:

using Pkg
Pkg.add("ThreeBodyTB")

Alternatively, you can install from github directly

using Pkg
Pkg.add(url="https://github.com/usnistgov/ThreeBodyTB.jl")

Documentation

See documentation for more details.

Updates

New version of the code featuring

  • New better-tested coefficients for elemental and binary systems
  • Coefficients for thousands of three-element combinations covering >99% of the ICSD (within the original 64 elements).
  • Sparse matrix implementations of key functions for improved performance on large systems (>100 atoms) or low-dimensional systems.
  • Magnetic and charged systems.
  • Improved performance in many areas.
  • Support for symmetry in band structures and reducing k-point sampling

Example

Bulk AlP self-consistent field calculation and band structure plot.

using ThreeBodyTB

#define crystal 
c = makecrys([0 2.8 2.8 ; 2.8 0.0 2.8; 2.8 2.8 0.0], [0 0 0; 0.25 0.25 0.25], [:Al, :P])

#run scf calculation
energy, tbc, flag = scf_energy(c)

#plot bandstructure
plot_bandstr_dos(tbc)

Performance notes

Performance Note: julia compiles code the first time you run a function, but subsequent runs of this code will be much much faster. Also, ThreeBodyTB.jl can take advantage of multiple processors if you define the environment variable JULIA_NUM_THREADS=8; export JULIA_NUM_THREADS or start julia with julia --threads 8 where the number of threads is set as appropriate for your system.