G. Cistaro

Efficient nonequilibrium electron dynamics from first-principles: leveraging Koopmans spectral functionals and Wannier localization

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 an accurate quasiparticle band structures, with the real-time evolution of the electronic density matrix i...