European Theoretical Spectroscopy Facility

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...

2D theoretically twistable material database

The study of twisted two-dimensional (2D) materials, in which twisting layers create moiré superlattices, has created opportunities for investigating topological phases and strongly correlated physics. The broader potential of a seemingly infinite set of twistable 2D materials re...

Disentangling Electronic and Lattice Contributions to Transient Absorption in Metal Halide Perovskites: A First-Principles Study of CH3NH3PbBr3

Abstract Soft lattices combined with strong electron–phonon coupling in metal halide perovskites result in a complex interplay between electronic and lattice degrees of freedom. This interplay complicates the interpretation of time-resolved spectroscopic signals, such as transien...

Surface Plasmons in the Continuum

Abstract The interest to foster plasmonic applications at energies in the ultraviolet has escalated research initiatives in clusters of unconventional plasmonic materials like aluminum and indium, for which the surface-plasmon resonance appears above the ionization potential. Nat...