The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

LAMMPS is a classical atomistic simulation program developed by the Sandia National Laboratories. It focuses on materials modeling at the atomic scale. It can also be used to model general particles at the mesoscale and continuum scales.

In the phase-field dislocation dynamics (PFDD) model, each phase corresponds to a “state of slip”. Individual dislocations are thus phase boundaries whose configurations are determined by minimizing the total system energy.

The CPFFT solvers are schemes using the Fast Fourier Transform (FFT) technique to analyze the plastic behaviors of crystals. This method requires less matrix solution thus reducing the computation time.