Manifestation of Magnetic Field Effects in Molecular Dynamics

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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 to develop computational methods for gaining in-depth knowledge about chemical processes driven by magnetic fields. These phenomena underlie the advancement of new technologies that are crucial to sustainable energy, catalysis, quantum computing, and other applications that can immediately impact society. Xiaosong Li will develop new computational methods to model chemical processes driven by magnetic fields in order to interpret current experimental data, as well as inform the rational design of future experiments and technological improvements. This research program will provide a mechanism for advanced interdisciplinary education and training in the areas of inorganic, theoretical, physical, and materials chemistry, to prepare participating undergraduate and graduate students for future careers in science, engineering, and education. Students will also have unique opportunities to gain experience in software development for high-performance computing.The specific goal of this project is to develop new theoretical and computational capacities to simulate magneto quantum dynamics, driven by not only electric field, but also magnetic field. This project includes new method developments to enable the full description of the interaction between a molecule (electrons and nuclei) and electromagnetic fields, to model characteristics of molecular dynamics perturbed by a finite magnetic field and probed by optical pulses. New computational algorithmic advances will be distributed through the open-source relativistic spectroscopy and quantum dynamics software, Chronus Quantum. By providing a time-resolved interpretation for the chemical dynamics encoded in magneto-optical spectra, the proposed development will aid in the design of new catalyst and quantum materials that exhibit desirable magnetic and optical properties, with the potential for revolutionary and transformative impact in the broader scientific community and beyond. The proposed development represents the next frontier for innovations in computational spectroscopy which will have far-reaching impact in the education and training of researchers in multidisciplinary scientific communities; including chemistry, physics, nano- and surface-science, and other fields that rely on these cutting-edge spectroscopic methods.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.