Wenjian Liu


Quantum Chemistry, Relativistic Quantum Chemistry

Tel/Fax: 62756717
Email: liuwj@pku.edu.cn

Changjiang professor of theoretical chemistry (b. 1966). B. Sc., 1989, Shandong University. M. Sc., 1992, Shandong University. Ph. D, 1995, Peking University. Guest scientist, 1995-1997, Max-Planck-Institut f¨¹r Physik komplexer Systeme (Germany). Wissenschaftlischer Mitarbeiter, 1998-2001, Ruhr-Universit?t Bochum (Germany).

Lectures: Quantum Chemistry (I), Quantum Chemistry (II)

Scientific interests:

1. Relativistic time-dependent density functional theory and GW method
2. Relativistic MCSCF by means of quasi-degenerate direct perturbation theory
3. Relativistic/non-relativistic hybrid methods for studies of large complex systems containing heavy elements
4. Theory for direct determination of density matrix (cumulant)
5. Relativistic band theory
6. Relativistic ab initio Langevin molecular dynamics for ground and excited states


Selected publications:

1. W. Liu, G. Hong, D. Dai, L. Li, and M. Dolg, The Beijing 4-component density functional program package (BDF) and its application to EuO, EuS, YbO, and YbS, Theor. Chem. Acc. 97, 75 (1997).
2. W. Liu, M. Dolg, and P. Fulde, Low-lying electronic states of lanthanocenes and actinocenes: M(C8H8)2 (M = Nd, Tb, Yb, U), J. Chem. Phys. 107, 3584 (1997).
3. W. Liu and M. Dolg, Benchmark calculations on lanthanide atoms: calibration of ab initio and density functional methods, Phys. Rev. A 57, 1721 (1998).
4. W. Liu, M. Dolg, and L. Li, Fully relativistic density functional calculations on the ground and excited states of Yb, YbH, YbF, and YbO, J. Chem. Phys. 108, 2886 (1998).
5. W. Liu and Ch. van W¨¹llen, Spectroscopic constants of Eka-gold compounds: the importance of spin-orbit coupling, J. Chem. Phys. 110, 3730 (1999).
6. W. Kutzelnigg and W. Liu, Relativistic MCSCF by means of quasi-degenerate direct perturbation theory. I. Theory, J. Chem. Phys. 112, 3540 (2000).
7. W. Liu, Ch. van W¨¹llen, Y.-K. Han, Y.-J. Choi, and Y.-S. Lee, Spectroscopic constants of Pb and Eka-lead compounds: comparison of different approaches, Adv. Quantum Chem. 39, 325 (2001).
8. W. Liu, Ch. van W¨¹llen, F. Wang, and L. Li, Spectroscopic constants of MH and M2 (M = Tl, E113, Bi, E115): direct comparison of four- and two-component approaches in the framework of relativistic density functional theory, J. Chem. Phys. 116, 3626 (2002).

(for more details please look at http://www.chem.pku.edu.cn/lwj)