2022 Fiscal Year Final Research Report
Development of an electron correlation theory for excited states of molecular aggregates
| Project/Area Number |
19H02675
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Review Section |
Basic Section 32010:Fundamental physical chemistry-related
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| Research Institution | Kyoto University |
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Principal Investigator |
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| Project Period (FY) |
2019-04-01 – 2023-03-31
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| Keywords | 電子状態理論 / 励起状態 |
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| Outline of Final Research Achievements |
To understand the underlying principle of the efficient electronic functions of molecularly assembled systems based on the micro-level information such as molecular structures and molecular orientations, molecular theories were developed. Specifically, an electronic-structure theory suited to the excited states of molecular aggregates describing inter-molecular quantum entanglement, inspired by the density matrix renormalization group method for describing intra-molecular quantum entanglement that we have been developing, was developed. The method enables quantitative theoretical analysis of elementary processes in complex excited states involving multiple molecules such as exciton transfer, singlet fission, and charge separation.
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| Free Research Field |
理論化学
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| Academic Significance and Societal Importance of the Research Achievements |
有機薄膜太陽電池や光合成アンテナ系に代表される、分子集積システムにおける高効率なエネルギー変換・輸送など優れた電子的機能の原理を分子構造レベルで理解・制御することは物質科学における次の重要なステップである。分子集積システムの中ではエネルギー・電荷の移動、電荷分離・再結合など多数の複合励起状態の素過程がフェムト秒からナノ秒のスケールで競争的に起きており、それらの競争・協奏の結果として機能発現の仕組みを理解する必要があり、本研究で開発した集合系特有の複合励起状態の精密な記述を可能にする信頼性の高い計算手法により電子状態計算に基づく分子集合システムの電子機能解析・設計への貢献が期待される。
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