Last updated 2019-08-25 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, 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 methods/data-driven AI techniques 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: (25/08/2019)

  • Grant-in-Aid for Scientific Research (KAKENHI) on Innovative Areas “Science and Interfacial Ion Dynamics for Solid State Ionics Devices (Interface IONICS)" was accepted by MEXT on 28/06/2019. Dr. Y. Tateyama is a core member of this KAKENHI, and the leader of Research group A03 working on theoretical/computational/data-science approaches. (12/07/19)
  • Call for “Publicly Offered Research” in KAKENHI “Interface IONICS” will be announced by JSPS in September 2019. We look forward to the applications by those who are interested in this exciting field. (25/08/2019)
  • One post-doc position for studies on interfaces of battery and/or catalyst is still available. Please visit our advertisement page. (25/08/19)
  • GL Dr. Y. Tateyama gave an invited talk in CPMD2019, held at EPFL, Lausanne, Switzerland (25/07/19).
  • Prof. Ruijuan Xiao (IOP, Chinese Academy of Science) visited the IFCS Gr. and gave an invited talk in STAC-11. (12/07/19).
  • Prof. Pieremanuele Canepa (Natl. Univ. Singapore) visited the IFCS Gr. and gave an invited talk in STAC-11. (10/07/19)
  • Mr. Fumiya Murase (The Univ. of Tokyo) is staying in the IFCS Gr. for the internship between 17/06/19 and 13/09/19. (25/08/19)
  • Prof. Aron Walsh (Imperial College London) visited the IFCS Gr. (14/06/19)
  • Mr. Harish Rathnam Ravichandran (IIT, Varanasi) stayed in the IFCS Gr. for the internship between 13/05/19 and 30/07/19. (31/07/19)
  • 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)
  • 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 the 2nd World Conf. on Solid Electrolytes for Advanced Applications: Garnets And Competitors. (Shizuoka, Japan) [2019/09]
  • GL Dr. Y. Tateyama will give an explanation talk of the A03 theoretical/computational/data-science research group in KAKENHI “interface IONICS” at its first kick-off symposium, which will be held on 17/09/19 in Nagoya Univ. [2019/09]
  • GL Dr. Y. Tateyama gave an invited talk in CPMD2019 (EPFL, Lausanne, CH). [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). [2018/11]

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