Last updated 2019-06-14 HOME


Welcome to NIMS GREEN IFCS group homepage

(For Japanese version, please click on the Japanese flag above.)

Interface Computational Science (IFCS) group, Center for Green Research on Energy and Environmental Materials (GREEN), National Institute for Materials Science (NIMS) was originally established in October 2007. The group belongs to MANA and MaDIS-cMI2, NIMS as well.

The IFCS group is working on theoretical/computational/data-driven AI researches on microscopic mechanisms of energy and environmental issues associated with battery, solar cell and catalyst. We are discussing novel theories/computational/data-driven AI methods for those problems as well as update experimental findings in physics, chemistry and materials science. In particular, we focus on quantitative simulations of electrochemical (redox) phenomena at solid/liquid and solid/solid interfaces on the atomic and electronic scales, and mainly deal with transition metal oxide and semiconductor electrodes as well as water and organic solvents. Characteristics of the IFCS group are as follows:

  • Cutting-edge computational & informatics researches on microscopic mechanisms in a variety of batteries (Li-ion, Na-ion, Mg-ion & all-solid-state etc.)
  • Cutting-edge computational researches on electrochemical (redox) reactions at solid/liquid and solid/solid interfaces (electrochemistry, ionics, surface science, semiconductor physics etc.)
  • Computational researches on catalysts, photocatalysts and solar cells (toward a unified interface science)
  • Novel theory/computational method/data-driven AI technique for the above issues (Frequent coding of programs)
  • Deep collaboration with leading experimentalists to understand the underlying physics/chemistry.
  • Solving really important problems and competing with the leading researchers in the world (Many foreign guests and collaborators)
  • English language for all group activities (international environment)
  • Fostering young post-doc and ph.D students (for their good research careers in the future)

Group Leader, Dr. Yoshitaka Tateyama (E-mail; TATEYAMA.Yoshitaka -(at]= nims.go.jp)

Post-doc positions and ph.D student positions are quite often available in this group. For those who are interested, please refer to the message below and the advertisement page.

NEWS: (14/06/2019)

  • A NIMS permanent staff position for the IFCS Gr is open now. The application deadline is 19 June 2019. For detail, please visit NIMS homepage, or our advertisement page.(14/06/19)
  • New post-doc positions for studies on battery, catalyst interfaces are open now. Please visit our advertisement page. (19/04/19)
  • Prof. Aron Walsh (Imperial College London) visited the IFCS Gr. (14/06/19)
  • Mr. Harish Rathnam Ravichandran (IIT) is staying in the IFCS Gr. for the internship (13/05/19)
  • Prof. Michiel Sprik (Univ. Cambridge) visited the IFCS Gr. (11/04/19).
  • Tateyama groups are open now in (1) Department of Nanoscience and Nanoengineering, Graduate School of Advanced Science and Engineering, Waseda University in Tokyo (with Prof. Momma), and (2) Tokyo Tech Academy for Convergence of Materials and Informatics (TAC-MI) / Department of Chemical Science and Engineering, School of Materials and Chemical Technology, Tokyo Institute of Technology in Tokyo (with Prof. Hitosugi). Later on, we can accept ph. D students. If you’re interested in getting ph.D in Waseda or Tokyo Inst. Tech., please get in touch with GL Dr. Tateyama. (14/06/19)
  • Dr. Randy Jalem, a tenure staff in the IFCS Gr, becomes a senior researcher. (01/04/19)
  • Two JST-PRESTO researchers (Dr. Randy Jalem & Dr. Atsushi Ishikawa) are working in the IFCS Gr, which provides a good environment for younger researchers. (01/04/19)



  • GL Dr. Y. Tateyama will give an invited talk in CPMD2019 (EPFL, Lausanne, CH). [2019/07]
  • GL Dr. Y. Tateyama will give an invited talk in the 40th Solid Ionics Meeting (TI Tech., Japan). [2019/07]
  • GL Dr. Y. Tateyama gave an invited talk in 2019 MRS SPRING MEETING (Phoenix, AZ, USA). [2019/04]
  • Dr. A. Ishikawa gave a contributed talk in 2019 ACS SPRING MEETING (Orlando, FL, USA). [2019/04]
  • Dr. R. Jalem, Dr. B. Gao and Dr. Y. Sun gave contributed talks in 2019 APS MEETING (Boston, MA, USA). [2019/03]
  • GL Dr. Y. Tateyama gave an invited talk in CSW2019 (Tokyo, Japan) [2019/01]
  • Dr. S. Iizuka and Dr. G. Shukri gave contributed talks in 2018 MRS FALL Meeting (Boston, MA, USA).

Message: For those who have interest in working or learning in the IFCS Gr / Tateyama groups.

We are aiming at theoretical/computational/data-driven AI researches “for the first time” of condensed matter and molecular systems in the energy and environmental issues. I believe that “motivation, patience, objectivity, flexibility, cooperativeness” is important for doing such cutting-edge researches. Proving a new concept often takes a long time, so that we need “patience & strong motivation”. “Objectivity” is necessary to extract new features from a lot of data, As concept change and/or additional calculations are often needed, “flexibility” is also essential. Through the cooperative discussions with the other scientists, you will be able to understand the phenomena and the underlying theory deeply.
Your academic carrier so far does not matter, however experiences of either first-principles, quantum chemistry, or classic force fields calculation and/or machine learning techniques are preferable. We are also ready to have various types of collaborations with companies, including technology transfer. For more information, please feel free to contact with GL. Dr. Tateyama