Professor Supervisor of Doctorate Candidates Supervisor of Master's Candidates
Dr. Liu has been developing relativistic quantum chemical theories and methods for the electronic structure and electric/magnetic properties of heavy elements, including (1) effective quantum electrodynamics (eQED), quasi-four-component (Q4C), exact two-component (X2C), and spin-separated X2C (sf-X2C-sd-DKHn/X2Cn/BSSn) relativistic many-electron Hamiltonians, (2) a family of wavefunction methods (SDSPT2, SDSCI, iCI, iCIPT2, iCISCF, iCAS, SOiCI, iCISO, and SOiCISCF) for strongly correlated systems of electrons based on the restricted static-dynamic-static (SDS) ansatz for constructing many-electron wave functions, (3) four- and exact two-component relativistic theories of nuclear magnetic resonance parameters and nuclear spin-rotation couplings (4C/X2C-NMR/NSR), as well as their relativistic mapping (NSR2NMR), (4) relativistic, spin-adapted, nonadiabatic, and linear-scaling time-dependent density functional theories (4C/X2C-, SA-, NAC-, FLMO-TD-DFT; sf-X2C-SA-TD-DFT/SOC), (5) exact two-component relativistic energy band theory (X2C-PBC), (6) non-iterative localization of molecular orbitals based on the generic idea of "from fragments to molecule" (FLMO), (7) iterative vector interaction (iVI) method for exterior/interior eigenpairs of large matrices, and (8) BDF program package, etc.
