Ab initio Molecular Dynamics simulation

Ab initio Molecular Dynamics simulation of the detachment of a graphene monolayer from a Ni donor substrate due to a laser-inititated pressure wave in the latter (approximated as excess kinetic energy in the subsurface area). Contribution by the NTUA Theory team (D. Kaltsas and L. Tsetseris). The corresponding combined experimental (NTUA and Graphenea) and theoretical (NTUA) work was published in 2D Materials, 8, 045017 (2021)"