UC Merced

A non-equilibrium electronic state will, in general, thermalize toward an equilibrium state due to electron-electron interactions as well as interactions with ions. The description of such processes has remained unclear and controversial in time-dependent density functional theory (TDDFT), given that the occupation numbers remain fixed over time and that adiabatic functionals do not include explicit dissipation. Here, we study the explicit time propagation of graphene after ultrafast laser pulses, using the Octopus real-space code, with and without ionic motion in Ehrenfest molecular dynamics. This work has implications for the treatment of statistical mechanics in a TDDFT framework.