Developments and applications of novel electronic structure theories for degenerate systems with an accurate description of spin

2019 Fiscal Year Final Research Report

• Project/Area Number: 17K14438
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Kobe University
• Principal Investigator: Tsuchimochi Takashi 神戸大学, システム情報学研究科, 講師 (40763933)
• Project Period (FY): 2017-04-01 – 2020-03-31
• Keywords: 静的電子相関 / 電子状態理論 / スピン射影 / 動的電子相関 / 遷移金属錯体 / 化学結合解離

Outline of Final Research Achievements

Quantum entanglement plays a significant role in chemical reactions that involve chemical bond breakings, as well as in the electronic structures of transition metal complexes that are often found as catalysts. Reliable simulations of such systems are important but usually require high-cost computational methods.
In this study, I proposed several novel approaches that make use of the electronic spin symmetry, which is a vital property that an electronic wave function ought to possess. This turned out to allow one to describe quantum entanglement with low computational costs. The proposed methods were applied to the potential curves of several difficult molecules and transition metal complexes, and were shown to efficiently provide results of similar accuracy to high-cost conventional methods.

Free Research Field

量子化学

Academic Significance and Societal Importance of the Research Achievements

太陽光を用いたエネルギー変換技術では触媒反応中心として遷移金属錯体がよく用いられる。本研究の成果として開発された手法は、今まで正確な計算が困難であったこれらの触媒反応機構の解明などに役立つことが期待される。さらにこのような計算から得られる知見によって、触媒の置換基や遷移金属元素を改良した分子設計を行い、新規な化合物を提案することでエネルギー変換効率を向上できるようになると考えられる。