Computational Molecular Engineering (CS51)

The main research topics: 
  1. Scalable molecular orbital (MO) theory for computing large molecules
  2. Development of massively parallel algorithms for many-core architectures
  3. Explicitly correlated theory for highly accurate electronic structures
  4. Model space quantum Monte Carlo for complex excited states
  5. Selected coupled-cluster methods for strongly correlated electrons
  6. Theory of molecular liquids for chemical reactions in solution
  7. Development of novel multi-scale (QM/MM) methods
  8. Improving the efficientcy of artificial photosynthesis from surface and solid-solid interface calculations
  9. Elucidation of the oxygen evolution mechanism of water splittings
  10. Development of the GELLAN quantum chemistry program
  11. Applications using the developed software

Topics

Archives

2019.04.03.
New members
2018.11.27.
Mainz-Kobe joint workshop on FCI
2018.11.20.
A paper on the full coupled-cluster reduction method was publised in PRL
2017.12.07.
Prof. Keiji Morokuma passed away
2017.04.06.
New B4 students joined.