Kyushu University Academic Staff Educational and Research Activities Database
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Tomofumi Tada Last modified date:2020.07.25

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Kyushu University Platform of Inter/Transdisciplinary Energy Research .
Tokyo Institute of Technology, Research Center for Element Strategy .
Academic Degree
Doctor of Science
Country of degree conferring institution (Overseas)
Field of Specialization
Quantum Chemistry, Solid State Chemistry, Computational Materials Designing
ORCID(Open Researcher and Contributor ID)
Total Priod of education and research career in the foreign country
Outline Activities
Tada Laboratory in Q-pit is a theoretical and computational materials designing laboratory in which molecular devices, electrochemical devices, and quantum computing devices are investigated in terms of electron/ionic transport and chemical reactions. In general, interfaces are building blocks of devices, and the device performance is dependent of the interfaces. Big goal of Tada Laboratory is to derive the essence of chemical/physical properties of interfaces in the atomistic point of view, and to design functional devices on the basis of the derived essences through multi-scale understandings from microscopic electronic structures. In particular, we are aiming the understanding of elementary processes such as electron/ionic transport and chemical reactions on the basis of the concept of chemical bonding and molecular orbitals, and establishing a quantum chemical protocol for innovative devices useful for near future society.
Research Interests
  • <Atomistic flux simulation from first principles and Monte Carlo method>

    With the development of computers and first principles methods, we can investigate the stability, reactivity, and materials properties of bulk and interface systems from the atomistic point of view, although we still have the limitations on the system sizes and target materials. If the atomistic simulations can be applied to much larger systems in longer time-scale dynamics, the simulations will be very powerful tool for the precise designing of devices. However, first principles methods are in general limited to pico second dynamics for few hundreds of atoms, and in fact, there is a problem in which any answer cannot be obtained in such a limited simulation. To break through this upper limit extensively, we have developed a multi-scale dynamics approach, a parallelized kinetic Monte Carlo, on the basis of first principles electronic structure calculations. We are now working on the device designing from the atomistic point of view by using the multi-scale dynamics approach.
    keyword : first principles method, Monte Carlo, Device designing
  • <Molecular device and quantum transport>

    Since chemical bonding between the organic molecule and the metal electrode is necessary for molecule-metal interfaces, a relatively strong bonding has an advantage for the robust interfaces. However, fluctuations in the bonding (i.e., adsorption) structures and its accompanied changes of the interface states and dipole result in complicated electronic states of organic molecules-metal interfaces. Although this is true, when an organic molecule is used as an electronic device, we can expect a tunneling current through the molecule. We clarified the correlation between the current path on the molecule and the electronic state of the molecule, which is important for the designing of the organic molecule/metal functional interfaces such as switching devices and quantum computing devices.
    keyword : Molecular device, quantum transport
Academic Activities
1. Tomofumi Tada, Orbital Rule for Electron Transport of Molecular Junctions, Springer, 165-190, 2016.06.
1. Keiga Fukui, Soshi Iimura, Tomofumi Tada, Satoru Fujitsu, Masato Sasase, Hiromu Tamasukuri, Takashi Honda, Kazutaka Ikeda, Toshiya Otomo, and Hideo Hosono, Characteristic fast H⁻ ion conduction in oxygen-substituded Ianthanum hydride, NATURE COMMUNICATIONS,, 10, 2578, 2019.06.
2. Yutong Gong, Jiazhen Wu, Masaaki Kitano, Junjie Wang, Tian-nan Ye, Yasukazu Kobayashi, Kazuhisa Kishida, Hongsheng Yang, Tomofumi Tada, and Hideo Hosono, Ternary intermetallic LaCoSi as a catalyst for N2 activation, Nature Catalysis,, 1, 178-185, 2018.01.
3. Junjie Wang, Kota Hanzawa, Hidenori Hiramatsu, Junghwan Kim, Naoto Umezawa, Koki Iwanaka, Tomofumi Tada, and Hideo Hosono, Exploration of Stable Strontium Phosphide-Based Electrides: Theoretical Structure Prediction and Experimental Validation, J. Am. Chem. Soc.,, 139, 15668-15680, 2017.10.
4. Tomofumi Tada, Full Atomistic Kinetic Monte Carlo and First Principles study on Electromotive Force of SOFC with Direct Counting Approach, ECS Transactions, 10.1149/07801.2815ecst, 78, 2815-2822, 2017.08.
5. Tomofumi Tada, Seiji Takemoto, Satoru Matsuishi, and Hideo Hosono, High-Throughput ab Initio Screening for Two-Dimensional Electride Materials, Inorg. Chem.,, 53, 10347-10358, 2014.09.
6. Kazunari Yoshizawa Tomofumi Tada and Aleksander Staykov, Orbital views of the electron transport in molecular devices, J. Am. Chem. Soc.,, 130, 9406-9413, 2008.01.
7. Tomofumi Tada and Kazunari Yoshizawa, Quantum transport effects in nano-sized graphite sheets, ChemPhysChem, 10.1002/cphc.200290006, 3, 1035-1037, 2002.01.