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- Selected Publications
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Harry and Catherine Jaynne Boand Endowed Professor of Chemistry, 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: 19 October 2017
