Yoshitaka Tateyama

Yoshitaka Tateyama
Nano Interface Unit, Nano-interface Computational Science Group
Condensed-matter Theory, Computational Physical Chemistry
Academic degree:
Ph. D. The University of Tokyo (1998)
Recent publications
See NIMS Researchers DB

Educational and Working History

2011 - Present MANA Scientist, Group leader of Nano-System Computational Science Group, MANA, NIMS
2007 - Present Researcher, PRESTO, JST
2007 - 2011 MANA Independent Scientist, MANA, NIMS
2006 Visiting associate professor, Institute for Solid State Physics (ISSP),The University of Tokyo
2005 - 2007 Senior researcher, Computational Materials Science Centre (CMSC), NIMS
2005 - 2006 Guest researcher, National Institute of Science and Technology Policy (NISTEP), MEXT
2003 - 2004 Visiting researcher, Department of Chemistry, University of Cambridge
2001 - 2005 Researcher, Computational Materials Science Centre (CMSC), NIMS
1998 - 2001 Researcher, National Research Institute for Metals
1998 Ph.D., Graduate School of Science, The University of Tokyo (Physics)

Research History

Research Interests

Development/Establishment of theories and calculation methods for problems in physical chemistry based on the "density functional theory (DFT) and ab-initio calculation techniques"

Redox (electron and proton transfer) reaction in solution is a vital process in many interesting phenomena such as battery, fuel cell, corrosion, catalysis, photosynthesis. However, few ab initio methods can compute the key properties of redox reactions. We have developed new theoretical approaches, density-functional constrained MD energy gap (DF-CMD-EG) method, for quantitative calculation of such quantities. We have also shown that the time-dependent (TD) DFT real-time propagation (RTP) formalism can well reproduce the vibration frequencies in the excited state. This indicates the adequate accuracy of our method based on TDDFT-RTP for the shape of the excited-state potential energy surface, which is crucial for study on excited states dynamics. Improvement of accuracy and increase of applicability of these methods as well as developments of other techniques are my current projects in MANA, NIMS.

Understanding microscopic mechanisms of elementary processes in redox, photochemical, solution and biochemical reactions by the DFT-based and ab-initio calculation methods

With the DF-CMD-EG method, we have shown free energy surface with respect to bond change and electron transfer as well as probable reaction pathways of water dissociation/addition reaction with Ru oxide ions in aqueous solution. Using a formalism based on the TDDFT-RTP scheme we have investigated the mechanisms of the photoinduced structural transformations/photoisomerisation of molecular systems on the femtosecond scale. With these methods, I'm now working on other chemical reactions associated with (photo)catalysis, solar cell, water, biomolecules and so on, which are my current projects in this category in MANA, NIMS.

Selected Papers

  1. Chemical Wiring and Soldering toward All-Molecule Electronic Circuitry
    Y. Okawa, S. K. Mandal, C. Hu, Y. Tateyama, S. Goedecker, S. Tsukamoto, T. Hasegawa, J. K. Gimzewski, and M. Aono
    J. Am. Chem. Soc., 133, (2011) in press.
  2. Interface Water on TiO2 Anatase (101) and (001) Surfaces: First-Principles Study with TiO2 Slabs Dipped in Bulk Water
    M. Sumita, C. Hu and Y. Tateyama
    J. Phys. Chem. C 114, (2010) 18529-18537.
  3. Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework
    C. Hu, H. Hirai, O. Sugino, and Y. Tateyama
    Phys. Rev. A 82, (2010) 062508.
  4. Free energy calculation of water addition coupled to reduction of aqueous RuO4-
    Y. Tateyama, J. Blumberger, T. Ohno, and M. Sprik
    J. Chem. Phys., 126, (2007) 204506
  5. Real-time propagation time-dependent density functional theory study on the ring-opening transformation of the photoexcited crystalline benzene
    Yoshitaka Tateyama, Norihisa Oyama, Takahisa Ohno, and Yoshiyuki Miyamoto
    J. Chem. Phys., 124, (2006) 124507.
  6. Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes
    Yoshitaka Tateyama, Jochen Blumberger, Michiel Sprik, and Ivano Tavernelli
    J. Chem. Phys., 122, (2005) 234505.