We develop theoretical and computational approaches to investigate non-equilibrium ultrafast physical and chemical processes in a broad class of materials, including quantum materials and the surface/interface of nanomaterials, with particular emphasis on energy conversion and transfer, spintronics, and emergent quantum properties. Particularly, our research explores ultrashort laser pulse-driven coupled charge, orbital, spin, and lattice dynamics on ultrafast timescales, ranging from attoseconds to picoseconds. We aim to understand and control transient quantum phenomena and non-equilibrium states of matter. We maintain close connections with experiments through direct comparison with time-resolved spectroscopic techniques.

Our approach combines quantum-mechanical first-principles methods, including time-dependent density functional theory (TDDFT) with mixed quantum–classical dynamics (e.g., surface hopping and Ehrenfest dynamics), as well as tight-binding models, atomistic spin models, machine learning and other physical approaches.