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On the basis of ab initio quantum mechanics (QM) calculation, the obtainedelectron heat capacity is implemented into energy equation of electronsubsystem in two temperature model (TTM). Upon laser irradiation on the copperfilm, energy transfer from the electron subsystem to the lattice subsystem ismodeled by including the electron-phonon coupling factor in molecular dynamics(MD) and TTM coupled simulation. The results show temperature and thermalmelting difference between the QM-MD-TTM integrated simulation and pure MD-TTMcoupled simulation. The successful construction of the QM-MD-TTM integratedsimulation provide a general way that is accessible to other metals in laserheating.

Continuum-atomistic simulation of picosecond laser heating of copper with electron heat capacity from ab initio calculation