The IFCS group is exploring both (1) theoretical/computational developments and (2) application calculations on key questions in energy & environmental issues.

For the former, we focus on density functional theory (DFT)-based electronic structure calculation and its extension to molecular dynamics (MD) sampling, and improvement of electronic interactions. Both theoretical and computational developments are addressed.

Regarding the applications, we are extensively working on interfacial phenomena, because the experimental observation is still difficult and the interface science itself is a novel but important field in physics, chemistry and materials science. Main targets are redox and chemical reactions at solid-liquid interfaces in energy and environmental systems such as batteries, catalysts, solar cells etc. Besides, we are working on solid-solid interfaces as well for solid electrolyte interphase (SEI) and all-solid-state batteries. With these results, we are then aiming at reconstructing interface science.

The keywords are summarised as follows.

• METHOD: DFT, free energy, Marcus theory, vdW interaction
• SCIENCE:
  • Interface (solid-liquid & solid-solid) & surface
  • Electrochemistry,
  • Redox (electron transfer) reaction
  • Electric-double layer, space-charge layer,
  • Photochemistry (photoexcitation spectra, excited-states dynamics)
  • Solution chemistry (solvation, hydrogen bonding network, proton)
  • Defects (vacancy, interstitial, hydrogen complex)
• APPLICATION:
  • Lithium-ion battery
  • Next-generation batteries,
  • Catalysts, photocatalysts
  • Dye-sensitised solar cells, perovskite solar cells

• We are under quite international environment in NIMS GREEN. Many discussions in the IFCS group are done in English. There are a lot of foreign colleagues and guests in GREEN. Also many English supports for living in Tsukuba are available in NIMS.
• We are also under interdisciplinary environment in NIMS GREEN. The IFCS group has many collaborations with experimentalists working on cutting-edge science and technology.
• NIMS has a theory/computation-oriented seminar,"Computational Materials Science (CMS) seminar", which was established in 2005 and now has 10-years history. This is coordinated by Dr. Y. Tateyama (IFCS GL) together with some other theorists. This seminar series aims at discussion of fundamental theories and calculation methods as well as individual problems in materials science.
• There are many theorists/computational scientists as well in NIMS. The IFCS group has a close relationship with those people and enjoy discussions on theoretical/computational science.
• Dr. Y. Tateyama (IFCS GL) is a PI of the national post-K project No.5 “energy issues” in Japan. So there are several discussions and events related to supercomputer simulation.