Xiaosong Li

Born November 1, 1975, in Luxi, China.

Larry R. Dalton Endowed Chair in Chemistry; Professor of Chemistry and Affiliate Professor of Physics and Materials Science & Engineering, University of Washington, Seattle, USA. Editor-in-Chief, APL Computational Physics, AIP

Email:xsli@uw.edu
Web: external link

Fellow of the American Association for the Advancement of Science (2025), ACS PHYS Jack Simons Award (2024), Fellow of the Royal Society of Chemistry (2023), Member of the Washington State Academy of Sciences (2022), Fellow of the American Physical Society (2021), University of Washington Distinguished Teaching Award (2020), Zhang Dayu Young Investigator Lectureship (2018), Sloan Research Fellow (2011), NSF CAREER Award (2009)

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Important Contributions:

• The development of variational relativistic quantum chemistry. Contributions spanning molecular Dirac–Coulomb–Breit electronic structure theory, Breit integral methodologies, quaternion representations of relativistic operators and wave functions, and correlated relativistic electronic structure methods. These advances provide a unified framework for treating electron correlation, spin–orbit coupling, magnetic interactions, and other relativistic effects in molecules.
• The development of real-time electronic structure theory for ultrafast chemical dynamics. Introduction of atomic-orbital formulations of real-time quantum chemistry and their extension to density functional, coupled-cluster, and configuration-interaction methods, including relativistic frameworks. These advances established a general first-principles framework for investigating ultrafast electron dynamics, spin dynamics, and light–matter interactions on femtosecond and attosecond time scales.
• The development of exact, massively scalable many-electron electronic structure methods. Introduction of small-tensor-product algebra and distributed active-space methodologies that extend deterministic and numerically exact full configuration interaction calculations to Hilbert spaces containing more than one quadrillion determinants, establishing a new paradigm for strongly correlated electronic structure theory.
• The development of theoretical and computational methods for spectroscopy in electromagnetic fields. Introduction of variational relativistic electronic structure approaches incorporating magnetic fields through London atomic orbitals, enabling descriptions of magnetic and spectroscopic properties within both nonrelativistic and relativistic frameworks. These developments led to advanced methodologies for magnetic circular dichroism, X-ray absorption and emission spectroscopies, resonant inelastic X-ray scattering, transient absorption spectroscopy, and ultrafast time-resolved spectroscopies.
• The development of first-principles theories for coupled electronic, nuclear, spin, and magnetic dynamics. Establishment of theoretical frameworks that unify nonadiabatic dynamics, relativistic effects, and magnetic interactions in molecular systems, enabling the study of spin-dependent phenomena, chirality-induced spin selectivity, magnetic response, and electron dynamics in strong electromagnetic fields.