1. School of Physics, Beihang University, Beijing 100083, China
2. Beijing Compuational Science Research Center, Beijing 100081, China
3. College of Environmental Science and Engineering, North China Electric Power University, Beijing 102206, China
4. Scientific Computing Department, STFC UKRI, Rutherford Appleton Laboratory, Harwell Campus, Didcot OX11 0QX, United Kingdom
5. School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom
6. Departments of Chemistry, and Physics and Astronomy, University of Southern California, Los Angeles, California 90089, United States