Manifestation of Magnetic Field Effects in Electronic Dynamics and Spectroscopies

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Professor Xiaosong Li of the University of Washington is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry. Dr. Li studies the characteristic properties of molecules, solids and materials in the presence of magnetic fields. When atoms bond to form molecules and solids their electrons rearrange and, because the moving electrons are charged particles, their motion generates magnetic fields. Consequently, such molecular systems possess both electrical (due to the electron's charge) and magnetic properties. These systems are studied using experiments that observe changes when light is directed on the molecule in the presence of a magnetic field. The results of this experiment are complicated due to many contributing factors. A specific goal of Dr. Li's research is to use computational methods known as real-time time-dependent density functional theory to help to interpret the experimental results. Understanding these experiments can advance new technologies relevant to sustainable energy, catalysis, quantum computing, and other applications that benefit society. New computational advances are distributed to the community. These new tools also provide advanced interdisciplinary education and training in the areas of inorganic, theoretical, physical, and materials chemistry. The research prepares undergraduate and graduate students for future STEM careers. Students also have unique opportunities to gain experience in software development for high-performance computing applications.The goal of this project is to develop quantum magneto-electronic dynamic methods within the real-time time-dependent density functional theory (RT-TDDFT) formulation and to model magneto-optical spectroscopies of importance in chemical and materials research. This research project includes new method development to enable the RT-TDDFT method to model magneto-electronic dynamics and characteristics of electronic structure when perturbed by a finite magnetic field and probed by optical pulses. By providing a time-dependent interpretation for the chemical dynamics encoded in magneto-optical spectra, the theory can aid in the design of new catalysts and quantum materials that exhibit desirable magnetic and optical properties.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.