Fan Wang

Ph.D., Professor

Email: wangf@scu.edu.cn, wangf44@gmail.com

Address: 24, South Section 1, Yihuan Road, Chengdu

Dept.: Institute of atomic and molecular physics.

Education

Ph.D.,   Physical Chemistry, Peking University, 2001

B.S.,     Chemical Physics, University of Science and Technology of China , 1996

Biography

Dr. Wang is presently a professor in the Institute of Atomic and Molecular Physics at Sichuan University.  He received his B.S. degree in chemical physics from University of Science and Technology of China in 1996 and Ph.D. degree in physical chemistry from Peking University in 2001. Dr. Wang worked as postdoctoral fellows in Peking Universirty, University of Calgary in Canada, the Hong Kong University, the University of Mainz in Germany from 2001 to 2008. He became a professor in Sichuan University since 2008. His primary research area lies in developing electronic structure theory and programs for atoms and molecules and he is an author of the quantum chemistry programs ADF and CFOUR.

Research Areas

Relativistic electronic structure theory, Quantum Monte Carlo method, combustion mechanisms

Grants and Projects

1.National Nature Science Foundation of China, 2018-2021, “Fock-Space Coupled-Cluster Theory for Excitation Energies, Double Ionization Potentials and Double Electron Affinities with Spin-Orbit Coupling”  

2. National Nature Science Foundation of China, 2015-2018, “Equation-of-Motion Coupled-Cluster Theory for Double Ionization Potentials and Double Electron Affinities with Spin-Orbit Coupling”

3.National Nature Science Foundation of China, 2013-2016, “Analytical Energy Gradient for Excited States with Spin-Orbit Coupling Based on Equation of Motion Coupled-Cluster Theory“

4.National Key Science and Technologies Program of China, 2011-2015

5.National Nature Science Foundation of China, 2010-2012, “Computational Method for EPR g-tensors with High Accuracy”

Selected Publications

1. Minggang Guo, Zhanli Cao, Zhifan Wang, and Fan Wang*

Properties of closed-shell superheavy element hydrides and halides using coupled-cluster method and density functional theory with spin-orbit coupling

The Journal of Chemical Physics 2018, 148, 044304

2. Lan Cheng*, Fan Wang*, John F. Stanton*, and Jürgen Gauss*

Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods

The Journal of Chemical Physics 2018, 148, 044108

3. Xiaojun Zhou and Fan Wang*

Barrier Heights of Hydrogen-Transfer Reactions with Diffusion Quantum Monte Carlo Method

Journal of Computational Chemistry 2017, 38, 798–806

4. Zhanli Cao, Zhendong Li,* Fan Wang,* and Wenjian Liu*

Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin–orbit splittings of light and heavy elements

Physical Chemistry Chemical Physics, 2017, 19, 3713–3721

5. Zhanli Cao, Fan Wang,* and Mingli Yang

Coupled-cluster method for open-shell heavy-element systems with spin-orbit coupling

Journal of Chemical Physics, 2017, 146, 134108

6. Shuo Zhang and Fan Wang*

Excitation Energies of UO22+,NUO+ and NUN Based on Equation-of-Motion Coupled-Cluster Theory with Spin−Orbit Coupling

Journal of Physical Chemistry A 2017, 121, 3966–3975

7. Zhanli Cao, Fan Wang,* and Mingli Yang

Spin-orbit coupling with approximate equation-of-motion coupled-cluster method for ionization potential and electron attachment

Journal of Chemical Physics, 2016, 145, 154110

8. Dong-Dong Gao, Zhanli Cao, and Fan Wang*

Spin−Orbit Effects in Closed-Shell Heavy and Superheavy Element Monohydrides and Monofluorides with Coupled-Cluster Theory

Journal of Physical Chemistry A 2016, 120, 1231–1242

9. Rui Li, Shuhao Li, Fan Wang,* and Xiangyuan Li

Sensitivity analysis based on intersection approach for mechanism reduction of cyclohexane

Combustion and Flame 2016, 166, 55–65

10. Shu-Hao Li, Jun-Jiang Guo, Rui Li, Fan Wang,* and Xiang-Yuan Li*

Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene

Journal of Physical Chemistry A 2016, 120, 3424–3432

11. Zhifan Wang, Shu Hu, Fan Wang,* and Jingwei Guo

Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit coupling

Journal of Chemical Physics, 2015, 142, 144109

12. Zhifan Wang, Zheyan Tu, and Fan Wang*

Equation-of-Motion Coupled-Cluster Theory for Excitation Energies of Closed-Shell Systems with Spin−Orbit Coupling

Journal of Chemical Theory and Computation, 2014, 10, 5567-5576

13. Ai-Ke Liu, Yi Jiao, Shuhao Li, Fan Wang,* and Xiang-Yuan Li*

Flux Projection Tree Method for Mechanism Reduction

Energy & Fuel, 2014,28,5426-5433