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Research Interests Overview: Spin, charge, and energy transfer underpin a wide range of applications, from solar energy conversion to emerging quantum technologies. Traditional computational approaches based on the Born–Oppenheimer (BO) approximation neglect electronic–nuclear couplings, leading to well-known problems such as incorrect predictions of vibrational circular dichroism and molecular dynamics in a uniform magnetic field. Berry curvature tensors, which are widely studied in condensed matter physics, are also responsible to recover the electronic charges dragged by nuclear adiabatic motion, and hence captures the first-order electronic-nuclear coupling. Further complications arise when studying systems with electronic spins, which introduce degeneracy problems in electronic structure. We are interested in developing efficient ab initio methods to capture spin transitions, spin relaxations, and Berry curvature related effects in molecules and materials.