Email: xsli@uw.edu

Webpage: depts.washington.edu/chem/people/faculty/li.html

Group Website: faculty.washington.edu/xsli/

Professor, University of Washington

Ph.D, Physical Chemistry (Quantum), Wayne State University

B.Sc., University of Science and Technology of China, China

Contributions to Gaussian:

Ab initio direct dynamics; time-dependent electronic structure theory; low-scaling excited state methods; energy-specific linear response TDDFT; second derivatives of excited state; linear scaling SCF; multidimensional optimization algorithm.

### Research Interests

- Development of time-dependent density functional theory (TDDFT) for open quantum systems
- Development of relativistic many-body theories
- Development of nonadiabatic electronic dynamics and Ehrenfest molecular dynamics
- Development of first-principles methods for excited state calculations
- Development of time-dependent polarizable continuum model
- Algorithms for geometry optimization and linear scaling self-consistent field and efficient molecular dynamics for large systems
- Computational/theoretical modeling and designs of organic solar cells and diluted magnetic semiconductor based spintronics
- Using time-domain TDDFT methods for studies of reactions on condensed matter surfaces

- F. Egidi, J. J. Goings, M. Frisch, X. Li, “A Direct Atomic-Orbital Based Relativistic Two-Component Linear Response Method for Calculating Excited State Fine Structures,” J. Chem. Theory Comput., 12 (2016), 3711–3718
- J. J. Goings, X. Li, “An Atomic Orbital Based Real-Time Time-Dependent Density Functional Theory for Computing Electronic Circular Dichroism Band Spectra,” J. Chem. Phys., 144 (2016), 234102.
- D. B. Lingerfelt, D. B. Williams-Young, A. Petrone, X. Li, “Direct Ab Initio (Meta-)Surface-Hopping Dynamics,”J. Chem. Theory Comput., 12 (2016), 935–945.
- P. J. Lestrange, F. Egidi, X. Li, “The Consequences of Improperly Describing Oscillator Strengths Beyond the Electric Dipole Approximation,” J. Chem. Phys., 143 (2015), 234103.
- J. J. Goings, F. Ding, E. R. Davidson, X. Li, “Approximate Singly Excited States from a Two-component Hartree-Fock Reference,” J. Chem. Phys., 143 (2015), 144106.
- F. Ding, J. J. Goings, H. Liu, D. B. Lingerfelt, X. Li, “Ab Initio Two-component Ehrenfest Dynamics,” J. Chem. Phys., 143 (2015), 114105.
- P. J. Lestrange, P. D. Nguyen, X. Li, “Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements,” J. Chem. Theory Comput., 11 (2015), 2994.
- J. J. Goings, F. Ding, M. Frisch, X. Li, “Stability of the Complex Generalized Hartree-Fock Equations,” J. Chem. Phys., 142 (2015), 154109.
- F. Ding, D. B. Lingerfelt, B. Mennucci, X. Li, “Time-Dependent Non-equilibrium Dielectric Response in QM/Continuum Approaches,” J. Chem. Phys., 142 (2015), 034120.
- J. J. Goings, M. Caricato, M. Frisch, X. Li, “Assessment of Low-scaling Approximations to the Equation of Motion Coupled-Cluster Singles and Doubles Equations,” J. Chem. Phys., 141 (2014), 164116.

Last update: 10 January 2017