Development of two-electron propagator using multi-reference system

2018 Fiscal Year Final Research Report

• Project/Area Number: 16K05647
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Kanazawa University
• Principal Investigator: IDA TOMONORI 金沢大学, 物質化学系, 准教授 (30345607)
• Project Period (FY): 2016-04-01 – 2019-03-31
• Keywords: 電子伝播関数 / 多参照系 / スピン対称化 / スピン成分補正近似

Outline of Final Research Achievements

Recent advances in ultra-short pulse high-intensity laser technology have made it possible to generate molecules in the multi-ionized state at the laboratory level. Therefore, in this study, we developed a new two-electron propagator using a multi-reference system that enables highly accurate and easy calculation of multi-ionized states. Within the research institute, the validity of the calculation method, improvement of the calculation efficiency, and the use of a new multi-reference system were examined, and these results were reported respectively. From the facts, we conclude that this research subject has progressed generally well.

Free Research Field

理論化学

Academic Significance and Societal Importance of the Research Achievements

多参照系を用いた多電子伝播関数の開発および、多価イオン状態分子の物性解析は、理論的研究として急務の課題である。本研究は伝播関数法を基礎としたシステムの大きな一歩となり、今後の発展によっては多価イオン状態のみならず、分子の多電子励起状態を計算する際の強力なアイテムになる。実験技術の向上は日々進歩しており、新たな伝播関数法の発展と共に実験・理論の両面からパルスレーザーを用いた研究分野の大きな発展が期待される。