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Carrier Nonradiative Recombination Driven by Strong Local Deformation Room: 310 Understanding nonradiative recombination processes in materials is critical for the development of next-generation optoelectronic and quantum materials. These processes often determine the efficiency, stability, and functionality of materials used in photovoltaics, light-emitting devices, photocatalysis, and quantum information technologies. Over the years, various theoretical and computational approaches have been developed to describe nonradiative transitions, yet a unified and intuitive picture remains challenging, particularly for nanoscale materials where electronic, vibrational, and structural effects are strongly coupled. In this talk, I will present a unique perspective on nonradiative recombination in nanomaterials by borrowing concepts from photochemistry. In particular, I will introduce key ideas such as potential energy surfaces, vibronic coupling, conical intersections, and nonadiabatic transitions in a pedagogical way, and discuss how these concepts can provide physical insight into carrier recombination mechanisms in materials. This photochemical viewpoint offers a useful bridge between molecular excited-state dynamics and condensed-phase materials physics, helping to clarify how electronic excitation energy is dissipated into nuclear motion. In the second part of the talk, I will discuss our recent efforts toward the development of novel density functionals using artificial intelligence approaches. By combining physical constraints, data-driven modeling, and modern machine learning techniques, we aim to construct more accurate and transferable exchange-correlation functionals for challenging chemical and materials systems. These new approaches provide opportunities to improve the predictive power of electronic structure theory and to accelerate the discovery and design of functional materials.

Research Meeting

• Zachary Nicolaou

Room: 328

Research Meeting

• Adrian Del Maestro (University of Tennessee, Knoxville)

Room: 321

Research Meeting

Research Meeting

Research Meeting

• Wonhee Ko (University of Tennessee, Knoxville)

Room: 233

Research meeting