2021 Fiscal Year Final Research Report
Pioneering the Accurate, Predictive, and Relativistic Quantum Chemistry
| Project/Area Number |
20K20295
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| Project/Area Number (Other) |
17H06233 (2017-2019)
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| Research Category |
Grant-in-Aid for Challenging Research (Pioneering)
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| Allocation Type | Multi-year Fund (2020)
Single-year Grants (2017-2019) |
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| Research Field |
Physical chemistry, Functional solid state chemistry, and related fields
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| Research Institution | Quantum Chemistry Research Institute |
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Principal Investigator |
Nakatsuji Hiroshi 認定NPO法人量子化学研究協会, 研究所, 理事長 (90026211)
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| Project Period (FY) |
2017-06-30 – 2022-03-31
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| Keywords | シュレーディンガー方程式の正確な解法 / 自由完員関数理論 / Free Complement Theory / 予言的量子化学 / 相対論的量子化学 / 基底・励起状態の正確なポテンシャル面 / 多電子理論 |
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| Outline of Final Research Achievements |
Schroedinger equation and related relativistic equation govern chemical, material, and biological sciences. Therefore, the methods of solving these equations have long been studied, but this attempt was even thought to be impossible. In such a circumstance, this investigator found in 2004 the basic theory of solving the Schroedinger equation and in 2005 extended it to the relativistic theory. Based on the studies thereafter, by performing this Challenging Research (Pioneering), we could have an outlook of almost reaching a goal of this way of the researches. A proof is that by applying the resultant theory of this Challenging Research to the calculations of the potential curves of the nine ground and excited states of Li2 molecule, we obtained the accurate results completely reproducing the experimental RKR potential curves. This result shows that the accurately predictive quantum chemistry is almost in our hands. Comprehensive support to realize this project is necessary.
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| Free Research Field |
予言的量子化学、量子物理学、理論生物化学、相対性理論、生命科学、計算科学、理論薬学、理論触媒化学
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| Academic Significance and Societal Importance of the Research Achievements |
世界の暦や宇宙開発を理論的に支えているニュートン方程式の意義は、原理方程式とそれを正確に解く計算科学の重要性を示している。これ以上の意義が、物質世界を支配しているシュレーディンガー方程式の正確な解法の発見にあるが、長く不可能とされた。しかし本研究者は2004-5年世界で初めてこの方程式の正確な一般解法を発見し、更に本挑戦的開拓研究により、その理論を完成・実用化に近づけた。物質・生物世界の諸現象を正確に予言できる理論と方法の重要性は論を待たず、計算機の発達などと共に、近い将来必ず実用化できると確信される。文科省は、この研究の重要性を広く衆知し、学術的な事業を開始し、実用化へ導くことが求められる。
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