5. Conclusion

The activation and relaxation technique was explained and applied to various examples. It is today one of the most efficient techniques known for exploring the energy landscapes of atomic configurations while finding the transition states between minima. It requires only the calculation of interatomic forces, which can be done empirically or quantically via current couplings with LAMMPS. and Quantum Espresso [33]. Coupling with other software requires little investment. Single-ended (PES exploration) or double-ended problems are solved with the same program,...