Computational Molecular Engineering (CS51)

The main research topics: 
  1. Scalable molecular orbital (MO) theory for large molecules
  2. Development of massively parallel algorithms for the K computer and many-core architectures
  3. Explicitly correlated theory for highly accurate electronic structures
  4. Model space quantum Monte Carlo for complex excited states
  5. Theory of molecular liquids for chemical reactions in solution
  6. Development of novel QM/MM methods
  7. Development of the GELLAN quantum chemistry program
  8. Applications using the developed software

Topics

Archives

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.
2017.02.25.
A perspective on F12 electronic theory published in JCP.