Homepage of NIMS MANA Nano System Computational Science Group

The Nano-System Computational Science (NSCS) group was established on 1 April 2011 in the International Centre for Materials NanoArchitectonics (WPI-MANA), National Institute for Materials Science (NIMS). Now it belongs to the Nano Interface Unit, MANA Nano-green field.

Targets of the NSCS group are science and technology related to energy/environmental issues as well as nanotechnology innovation, through novel theoretical and computational techniques based on first-principles / ab-initio calculations.

The group leader is Dr. Yoshitaka Tateyama and Dr. Hiori Kino is a MANA scientist in the group. The NSCS group also involves the following young members: Dr. Masato Sumita (MANA research associate), Dr. Keitaro Sodeyama (MANA research associate), Dr. Marco Fronzi (JSPS fellow & MANA research associate), and Ms. Koharu Aikawa (Research Assistant). Also Dr. Ryota Jono (a CMSI postdoc [Prof. Yamashita Group, The University of Tokyo] for solar cell projects) partly joins.

The group size is obviously small. But the academic activity is higher. In fact we are enjoying many discussions about novel theories/computational methods as well as update experimental findings in physics, chemistry and materials science.

In particular, we focus on quantitative simulations of phenomena at solid-liquid interfaces on the atomic and electronic scale, and mainly deal with transition metal oxide (ex. TiO2) and semiconductor electrodes as well as water and organic solvents.

As interface simulation is a cutting-edge research in the world at present, we have many high-quality guests working on similar projects here and discuss the update theories, methods as well as interfacial phenomena.

The group is seeking for contributions to both theoretical/computational sciences and practical physics, chemistry and nano-science. In this respect, we are interested in understanding realistic systems/phenomena, and pleased to discuss with experimentalists, intensively. Of course, we're very happy to have discussions of theory and computational techniques as expert computational scientists.

The radiation dose level in Tsukuba is stable around the values low enough. So please do not worry about visiting us. For your references, some monitoring sites in Tsukuba are linked below.
NIMS monitoring site & AIST monitoring site
NOTE: A normal level is 0.04 microSv/h in Tsukuba, while chest X-ray costs 50 microSv, and 200 microSv does the return trip between Tokyo and New York.

Dr. Hiori Kino, used to be in the Computational Materials Science Unit, joined the NSCS group as a tenure staff member (MANA scientist) on 1 April 2012.

Officially, the NSCS group is transferred to the Nano Interface Unit, WPI-MANA, led by Prof. Kohei Uosaki. However, our strategy, targets and projects won't change.

Dr. Yoshitaka Tateyama was appointed as a PRESTO researcher for the "Phase Interfaces for Highly Efficient Energy Utilization" research area supervised by Prof. Kazuhito Hashimoto (The Univ. of Tokyo), by Japan Science and Technology Agency (JST) on 1 December 2011.

Dr. Yoshitaka Tateyama is joining in the JST-CREST project 'Device Physics of Dye-sensitized Solar Cells' (Director: Dr. Liyuan Han (NIMS)) in the research area 'Creative research for clean energy generation using solar energy' (Research Supervisor: Prof. Masafumi Yamaguchi (Toyota Tech. Inst.)), and contributing to the JST-CREST project 'Development of Innovative Technologies Using Diamond Electrodes for Improving Environment' (Director: Prof. Yasuaki Einaga(Keio Univ.)) in the research area 'Creation of Innovative Functions of Intelligent Materials on the Basis of Element Strategy' (Research Supervisor: Prof. Kohei Tamao (RIKEN)), in addition to the JST-PRESTO.

• DFT study on adsorption mode of a highly efficient Ru dye (Black-Dye). More stability of protonated carboxyl anchor is indicated and discussed.
  • K. Sodeyama, M. Sumita, C. O’Rourke, U. Terranova, A. Islam, L. Han, D. R. Bowler, and Y. Tateyama, 'Protonated Carboxyl Anchor for Stable Adsorption of Ru N749 Dye (Black Dye) on a TiO2 Anatase (101) Surface', J. Phys. Chem. Lett. 3 (2012), 472-477.
• An advanced DFTMD research on TiO2/nonaqueous solution interfaces and durability (water contamination) of dye-sensitised solar cells.
  • M. Sumita, K. Sodeyama, L. Han, and Y. Tateyama, 'Water contamination effect on liquid acetonitrile / TiO2 anatase (101) interface for durable dye-sensitized solar cell’, J. Phys. Chem. C 115 (2011) 19849-19855.
• An advanced DFTMD research on anatase TiO2/liquid H2O interfaces for photocatalysis.
  • M. Sumita, C. Hu and Y. Tateyama, 'Interface Water on TiO2 Anatase (101) and (001) Surfaces: First-Principles Study with TiO2 Slabs Dipped in Bulk Water', J. Phys. Chem. C 114, (2010) 18529-18537.
• A first application of BigDFT, the novel wavelet basis DFT code, to a surface science problem: Polymerization of organic molecules on a large surface area is treated quantum-mechanically.
  • Y. Okawa, S. K. Mandal, C. Hu, Y. Tateyama, S. Goedecker, S. Tsukamoto, T. Hasegawa, J. K. Gimzewski, and M. Aono, 'Chemical Wiring and Soldering toward All-Molecule Electronic Circuitry', J. Am. Chem. Soc. 133 (2011) 8227-8233.
• A novel and general formulation of non-adiabatic coupling (NAC) compatible with pseudopotential framework, based on linear-response TDDFT.
  • C. Hu, H. Hirai, O. Sugino, and Y. Tateyama, ' Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework', Phys. Rev. A 82, (2010) 062508.

Our main projects are as follows.
(1) Development and/or establishment of theories and computational methods for problems in energy/environmental and nanotechnological issues based on the "density functional theory (DFT) and ab-initio calculation techniques".
(2) Understanding microscopic mechanisms of elementary reactions in physical chemistry and nanotechnology problems by applying these DFT-based and ab-initio computations.
The particular fields of target are,

• Electrochemistry
  • redox reaction (reduction & oxidation), electron transfer
• Photochemistry
  • photoexcitation spectra, excited-states dynamics
• Interface/surface chemistry
  • solid-liquid interface (structure & electronic states), organic molecules on surface
• Solution chemistry
  • solvent effect, hydrogen bond network, aqueous solution science
• Hydrogen & Defect science
  • hydrogen in metal, defect-hydrogen complex

• Photocatalysis, Dye-Sensitised Solar Cell, Fuel Cell
• Nano-systems, Bio-systems

• We are under quite international environment in NIMS WPI-MANA. Many discussions in the NSCS group are done in English. There are a lot of foreign colleagues and guests in MANA. Also many English supports for living in Tsukuba are available in MANA.
• We are also under interdisciplinary environment in NIMS-MANA. The NSCS 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 7-years history. This is coordinated by Dr. Y. Tateyama (NSCS GL) together with Dr. M. Arai, Dr. Y. Nonomura and Dr. A. Tanaka. 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, in particular Computational Materials Science Unit. The NSCS group has a close relationship with those people and enjoy discussions on theoretical/computational science.
• Dr. Y. Tateyama (NSCS GL) is a member of CMSI (Computational Materials Science Initiative) in the HPCI Strategy Program Field 2 "New Materials and Energy Creation" associated with the national project of the next-generation supercomputer, Japan. So there are several discussions and events related to supercomputer simulation.