Wenjian Liu

Wenjian Liu

Born March 14, 1966 in Shandong, China

Chair Professor, Qingdao Institute for Theoretical and Computational Sciences, Shandong University, Qingdao 266237, China

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Chair professor at Shandong University (2018-present); Cheung Kong professor at Peking University (2001-2018); Pople Medal of Asia-Pacific Association of Theoretical and Computational Chemists (2006); Annual Medal of International Academy of Quantum Molecular Science (2006); Outstanding Young Scientist Award of National Science Foundation of China (2006); Bessel Award of Alexander von Humboldt Foundation (2007); Fukui Medal of Asia-Pacific Association of Theoretical and Computational Chemists (2017); Associate editor of Molecular Physics.

Important Contributions:

  • Hamiltonians: effective quantum electrodynamics (eQED), quasi-four-component (Q4C), exact two-component (X2C), and sf-X2C+sd-DKHn/BSSn/X2Cn relativistic many-electron Hamiltonians for electronic structure calculations; body-fixed relativistic molecular Hamiltonians for molecular spectroscopies involving nuclear motions.
  • Wave functions: Coalescence conditions for explicitly correlated relativistic wave functions; SDSPT2, SDSCI, iCI, iVI, iCISCF and iCAS methods for strongly correlated electrons.
  • Properties: relativistic time-dependent density functional theory (TD-DFT); spin-adapted open-shell TD-DFT; linear scaling TD-DFT; nonadiabatic coupling TD-DFT; relativistic theories of nuclear magnetic resonance (NMR) shielding and nuclear spin-rotation (NSR) coupling tensors as well as direct relativistic mapping between NSR and NMR (NSR2NMR).
  • Principle author of the BDF (Beijing Density Functional) program package.