Simulation of excited state dynamics in molecular and condensed-matter systems

Excited state dynamics are fundamental to understanding key molecular processes such as photosynthesis and vision and are essential for advancing technologies in energy conversion and next-generation optoelectronic materials. This special topic issue highlights cutting-edge theoretical investigations into excited-state phenomena, with a particular focus on computational methodologies for simulating nonadiabatic dynamics, electron-phonon interactions, ultrafast spectroscopy, and quantum coherence effects. The scope also encompasses a broad spectrum of applications, including photophysics, photochemistry, organic photoelectric materials, and emerging low-dimensional systems such as 2D materials.