1. Beijing Computational Science Research Center, Beijing 100193, China
2. School of Physics, Beihang University, Beijing 100083, China
3. Scientific Computing Department, STFC UKRI, Rutherford Appleton Laboratory, Harwell Campus, Didcot OX11 0QX, United Kingdom
4. School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom