Ab initio determination of effective electron-phonon coupling factor in copper

The electron temperature _Te dependent electron density of states g(ε), Fermi-Dirac distribution f(ε), and electron-phonon spectral function ^α2F(Ω) are computed as prerequisites before achieving effective electron-phonon coupling factor _Ge-ph. The obtained _Ge-ph is implemented into a molecular dynamics (MD) and two-temperature model (TTM) coupled simulation of femtosecond laser heating. By monitoring temperature evolutions of electron and lattice subsystems, the result utilizing _Ge-ph from ab initio calculation shows a faster decrease of _Te and increase of _Tl than those using _Ge-ph from phenomenological treatment. The approach of calculating _Ge-ph and its implementation into MD-TTM simulation is applicable to other metals.