Event Details

Ab- initio methods better than the present day standard

  • 2019-01-25
  • Prof. Yoshiyuki Kawazoe, New Industry Creation Hatchery Center, Tohoku University, Sendai, Japan

A number of researchers in solid state physics, quantum chemistry, and materials science use the density functional theory (DFT) based ab-initio program packages to analyze and predict atomic configuration and electronic states in various materials. Since DFT is a ground state theory and exchange-correlation functional is not known, there are many ambiguities and difficulties to be overcome. In my talk I will introduce you the absolute energy estimation method based on all electron method, GW approximation to estimate low lying excited states, and Time Dependent Density Functional Theory (TDDFT) for chemical reaction. All of these serve far better understanding in materials properties.

Prof. Kawazoe is a Senior Research Fellow and Professor Emeritus in New Industry Creation Hatchery Center, Tohoku University, Sendai, Japan. He is the author of over 1,300 ISI journal papers with more than 25,000 citations (h-index 68), over 50 books, and 10 patents. He is the founder of ACCMS (Asian Consortium on Computational Materials Science) with the history of 20 years, and has served hard/soft computer resources to researchers in developing countries. He also contributed to start Japan Nano-Science and –Engineering Society 15 years ago and was the President. These societies are now matured and spread out attracting more members. He has been a Mega-grant Leader in Russian Academy of Science from 2012 to 2015 on gas hydrate research. He holds a number of positions in Japan and worldwide; an MRS India honorable member, Advisor Professor of Fudan University, China, Director of ICT Center of VietNam, President of NPO Center for Interdisciplinary Sciences, Advisor to Japan Gene Research Laboratory, and more. He has been invited by a number of research/teaching organizations, including Max-Planck Institute for Nuclear Physics, University of California in Berkeley, Kuwait Institute of Science and Technology, and The University of Tokyo.

Professor Kawazoe has started his research in nuclear physics as a hard core theoretical physicist. He was one of the first generation to use computers in research in Japan. At that time, his computer skill was very much special and he contributed to start Education Center for Information Processing, Tohoku University in 1982. He was the first implementing bitnet in Japanese National University. Later he was promoted to be the Director of the Computer Center in Tohoku University. He was invited to be a full professor in 1990 in the Institute for Materials Research, and started his carrier by applying his basic physics background and high level computer skill. He has been developing his own computer code for materials design, TOMBO=TOhoku Mixed Basis Orbitals ab initio simulation package. TOMBO includes a number of original tools which other similar codes cannot compute; for example, absolute energy estimation of electronic levels and time course simulation of chemical reaction. He revealed that the present standard of theoretical modeling such as Hubbard model is incorrect, and showed for example the true origin of magnetism, which should change the standard textbooks in solid state physics, quantum chemistry, and computational materials science.