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



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