Yoshitaka TATEYAMA
Yoshitaka TATEYAMA
Message:
Focusing on energy/environmental materials (in particular, storage batteries and catalyst materials), my group is pioneering new theoretical, computational, and data science research with the goal of elucidating the internal mechanisms of electrons, ions, and molecules and proposing guidelines for material development based on these mechanisms. Research that involves the development of new computational and data science methods, the demonstration of new microscopic mechanisms (basic concepts and principles) in batteries and catalysts, and the proposal of guidelines for new high-performance and long-life materials often takes time, and requires motivation, patience, objectivity, flexibility, and collaboration. On the other hand, the sense of accomplishment and excitement that comes with the development of a method or approach that has never been used before, or the proposal of a new material or concept, are incomparable to anything else. Such unique experience and skills will be an advantage for your future career development. In our laboratory, students and young researchers work together with our experienced staff to make various “new discoveries” in their research.
Undergraduates and master students who are considering research activities in our laboratory do not need to have knowledge or experience in theory, computation, or data science (in fact, even Tateyama was not a strong computation person until he entered graduate school). Our group offers a variety of curriculum. Of course, this is different from a class, so passivity is not required. Motivation and positive attitude are required. When you join our laboratory as a PhD student or postdoc, your academic background is not required, but it is desirable that you have experience in at least one of the following areas: first principles, quantum chemistry, classical force field calculations, machine learning, etc. We will also provide you with information about our laboratory, including technology transfer. We are also ready for various types of collaborations with companies, including technology transfer. Although the Suzukakedai Campus of Tokyo University of Science is a bit farther from the city center than the Ookayama Campus, it is home to top-notch professors and provides an environment where you can concentrate on your research. We look forward to working together with you to conduct exciting research.
Researcher information: H-index 50 (2025/07)
Current positions:
- Professor, Laboratory for Chemistry and Life Science(CLS), Institute of Integrated Research(IIR), Institute of Science Tokyo (Science Tokyo)
- Professor, School of Materials and Chemical Technology, Science Tokyo
- Chief Invited Researcher, Research Center for Energy and Environmental Materials (GREEN), National Institute for Materials Science (NIMS)
- Committee member, Committee of HPCI(High Performance Computing Initiative), Ministry of Education, Culture, Sports, Science and Technology (MEXT), GOVERNMENT
- {Contributions to Large (National-level) Projects}
- Project Leader, Fugaku Materials Physics & Chemistry Project (Fugaku-MPC), under “Program for Promoting Research on the Supercomputer Fugaku”, MEXT
- Group Leader, Theory & Computation Group, Digital Transformation Initiative for Green Energy Materials (DX-GEM) in The Univ. of Tokyo [PL=Prof. Masakazu Sugiyama (The Univ. of Tokyo)], under “Data Creation and Utilization Type Material Research and Development(DxMT)”, MEXT
- Group Leader, Fundamental Science Group, Development of Na-ion Batteries Free from Resource Constraints [PL=Prof. Shinichi Komaba (Tokyo U. of Science), under Storage battery area, Geen Technologies of Excellence (GteX), Japan Science and Technology (JST) “JST-GteX”
- Principal Collaborator, Development of Molecular-Crystal Solid-State Batteries [RD=Prof. Taro Hitosugi (The Univ. of Tokyo)], under Exploring Innovative Materials in Unknown Search Space, CREST, JST “JST-CREST”
- Principal Collaborator, Decentralized international collaboration network for innovative battery technology and net-zero society [PI=Prof. Masashi Okubo (Waseda U.)], under Adopting Sustainable Partnerships for Innovative Research Ecosystem (ASPIRE), JST “JST-ASPIRE“
- Team Leader, JST “JST COI-NEXT”
- Principal Investigator (Academic), “NEDO SOLiD-Next”
- 科学研究費学術変革領域(A)「イオン渋滞学」A01班(研究代表者：東京科学大学・安藤康伸）研究協力者
- {Contributions to Academic Society}
- Board member of The Solid State Ionics Society of Japan
- Members of (1) The Physical Society of Japan, (2) Japan Society for Molecular Science, (3) The Electrochemical Society of Japan, (4) The Committee of Battery Technology, (5) Catalysis Society of Japan, (6) American Chemical Society, (7) Materials Research Society, (8) International Society of Electrochemistry
Research targets:
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# Theoretical computational analysis using mainly first-principles (DFT) calculations on microscopic reaction mechanisms in rechargeable batteries, catalysts, and solar cells
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# Development of new computational methods and construction of new theories (fusion of DFT calculations with Marcus theory, electrochemical theory, reaction kinetics, etc.) to handle redox reactions, electrochemical reactions, interface and surface reactions, and defect science, which are the key to these reactions
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# Improvement of efficiency and higher-order parallelization of calculation codes for effective use of HPC such as “Fugaku
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# Collaboration with data-driven AI science (e.g., data generation by high-throughput DFT computation)
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# Deployment of various DFT computation techniques (Blue-moon ensemble, thermodynamic integration, etc.)
Major OBs of Tateyama Group（including NIMS terms, including research staffs)
- 木野日織：統計数理研究所 MI研究推進センター・教授
- 濱田幾太郎：大阪大学大学院工学研究科・准教授（森川研）
- 袖山慶太郎：NIMSマテリアル基盤研究センター・副センター長
- 山地洋平：NIMS MANA・グループリーダー
- 石川敦之：東京科学大学環境・社会理工学院・准教授
- JALEM Randy：NIMS GREEN・主幹研究員（固体電池材料グループ）
- Yusuke Otani: Associate Professor, IMR, Tohoku Univ.
- Zdenek Futera: Associate Professor, Univ. of South Bohemia (Czech)
- Bo Gao: Associate Professor, Jilin Univ. (China)
- Hong-Kang Tian: Assistant Professor, National Cheng Kung Univ. (Taiwan)
- Jun Haruyama: Researcher, Kobayashi Group, RIKEN
- 飯塚将太：産総研先端半導体研究センター・研究員
- Yong Youn: Researcher?, Korea Institute of Energy Research (Korea)
- Ganes Shukri: Assistant Professor, Insitut Teknologi Bandung（Dipojono lab., Indonesia)
- Ryoma Sasaki: Assistant Professor, Institute of Science Tokyo (Tateyama Gr.)
- Huu Duc Luong: Specially Appointed Assistant Professor, Institute of Science Tokyo (Tateyama Gr.)
- Seong-Hoon Jang: Specially Appointed Assistant Professor, AIMR, Tohoku Univ.
- Chungping Hu: AdvanceSoft Corporation
- Zizhen Zhou: CATJ