Accurately predictive quantum chemistry based on the exact Schroedinger equation and comprehensive chemical principles

2018 Fiscal Year Final Research Report

• Project/Area Number: 16H02257
• Research Category: Grant-in-Aid for Scientific Research (A)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Quantum Chemistry Research Institute
• Principal Investigator: Nakatsuji Hiroshi 認定NPO法人量子化学研究協会, 研究所, 理事長 (90026211)
• Research Collaborator: NAKASHIMA hiroyuki ; KUROKAWA yusaku ; MIYAHARA tomoo
• Project Period (FY): 2016-04-01 – 2019-03-31
• Keywords: シュレーディンガー方程式 / 化学の支配原理 / 正確な解法 / 予言的量子化学の構築 / 化学産業への波及 / 生物学への波及

Outline of Final Research Achievements

Chemistry and biology are governed by the principles of quantum mechanics. Therefore, if we can find a general theory of solving the Schroedinger equation (SE) , we would be able to predict accurately the chemical and biological phenomena. However, this dream has long been not realized for over 80 years. However, in 2004, H. Nakatsuji, the principle researcher of this project, found a general method of solving the SE. Then, he and his collaborators at QCRI have tackled to a difficult subject, that is to realize a useful framework of theories and methods of solving the SE that can really contribute to real chemical and biological studies. After many attacks, they found a very useful and easy method of solving the SE that can be used even by experimentalists. This methodology will lead chemistry and chemical biology toward a science of non-empiricism. Considering the great contributions of chemical and biological industries, this contribution will affect every aspect of our life.

Free Research Field

化学

Academic Significance and Societal Importance of the Research Achievements

化学はこれまで経験的な学問であると言われてきたが、本研究によってその支配原理が正確かつ容易な方法で解かれた事から、理論による定量的な予測が可能かつ常識とになり、経験論を乗り越えて、化学が飛躍的な進歩を遂げる基礎が確立されたことになる。本研究代表者らは、本課題の今後の展開を目指して、その実用的プログラム開発などに取り組んでいる。その成果により、学問が変わるだけでなく、化学の現代社会における役割の大きさからして、社会のあらゆる所にその貢献が波及するであろう。また、基礎原理は同じである生物の分野に対しても、革新的な影響を与えるであろう。人類の幸福に貢献できたらと思う。