Christian-Albrechts-Universität zu Kiel
Describing excited states in extended systems, i.e.\ solids, surfaces, or condensed-phase systems, poses a challenge to state-of-the-art quantum chemistry: Photo-chemical processes in crystals or networks often depend crucially on the system's topology, highlighting the importance of implying periodic boundary conditions for theoretical simulations. Periodicity in combination with often extended system sizes thereby restricts investigations to time-dependent density functional theory (TDDFT) ansätze, entailing inherent short-comings of the method. Motivated by the purpose to extend the applicability of TDDFT, with the aim to create a sophisticated tool set for the static and dynamic description of excited states, recent TDDFT method developments within the CP2K program package will be presented including the extension of the electronic-structure code towards efficient non-adiabatic excited-state dynamics.
© 2025