Miguel Sá

Efficient Nonequilibrium Electron Dynamics from First-Principles: Leveraging Koopmans Spectral Functionals and Wannier Localization

Abstract We present an efficient first-principles approach for simulating the nonequilibrium electron dynamics in extended systems beyond the linear regime. The method combines Koopmans-compliant functionals, which provide accurate quasiparticle band structures, with the real-tim...