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报告内容摘要：
To understand the phenomena used in nanomaterials for energy conversion and fuel cell, it is necessary to apply ab initio computer simulation. Especially to design theoretically new nanomaterials for such applications, still fundamental problems should be studied carefully and developed to match to the requirement. However, the present status of the ab initio computer simulation based on the density functional theory generally used is not good enough, since it is a ground state theory and does not show any exchange-correlation functional. To be able to proceed more than the present level of the theory to understand the physical properties of nanomaterials and design them without experimental help, it is not sufficient to use commercialized ab initio software, and we should develop our own, which can be really applicable to predict new useful nanomaterials. In the talk I will introduce severe problems in the widely used ab initio software, and indicate better approach such as the time dependent density functional theory recently implemented in the TOhoku all electron Mixed Basis Orbitals ab initio approach, TOMBO, which can trace chemical reaction beyond the adiabatic approximation and is important in designing fuel cell materials. I will also introduce some of our new developments of thermoelectric conversion in TOMBO based on the 3rd and 4th derivative of the total energy, and Van der Waals interaction derived from dipolar polarization for hydrogen storage materials. The software TOMBO is available for researchers in materials design by computer simulation in Asia region (as a member of Asian Consortium on Computational Materials Science, ACCMS) provided that they work collaboratively with us.

报告人简介：
Prof. Yoshiyuki Kawazoe is currently a Professor Emeritus at Tohoku University, Japan, and the founder of the ACCMS to establish communication among research groups in Asian region on computational materials science, and has been the President of Nano-science and technology Society, Japan. He has been working for 22 years in the Institute for Materials Research (IMR), Tohoku University as a full professor on computational materials design developing his original software, TOMBO, introducing the dedicated supercomputer in IMR and working as a committee member in the K supercomputer project. He is currently working in the New Industry Creation Hatchery Center, Tohoku University, continuously studying his original program, and collaborating with a number of researchers in Japan and overseas.