Next-generation informatics connecting ultra-large-scale electronic structure calculations and flexible devices

2022 Fiscal Year Final Research Report

• Project/Area Number: 21K19773
• Research Category: Grant-in-Aid for Challenging Research (Exploratory)
• Allocation Type: Multi-year Fund
• Review Section: Medium-sized Section 60:Information science, computer engineering, and related fields
• Research Institution: Tottori University
• Principal Investigator: Hoshi Takeo 鳥取大学, 工学研究科, 准教授 (80272384)
• Co-Investigator(Kenkyū-buntansha): 藤田 貴敏 国立研究開発法人量子科学技術研究開発機構, 量子生命科学研究所, 主幹研究員 (70767970)
• Project Period (FY): 2021-07-09 – 2023-03-31
• Keywords: フレキシブルデバイス / インフォマティクス / 主成分分析 / 大規模電子状態計算 / 有機太陽電池 / 有機ELディスプレー / エキシトン / 高速数値計算

Outline of Final Research Achievements

The present research gave the seeds of next-generation informatics for the design of flexible (thin, soft, bendable and rollable) device materials, such as organic solar cells and OLED displays, medical sensor. Its foundation is the calculation of physical properties and descriptor design in non-ideal molecular assemblies. In particular, we developed the one-body (carrier) wavefunction method, the two-body (exciton) wavefunction method and the high-perforance numerical method based on two types of original large-scale electronic structure calculation methods. The above methods enabled us to develope new methods for the calculation of physical properties and descriptor design. The proof of concept was shown in informatics such as principal component analysis. In the future, the three methods will be fused together into a new informatics field.

Free Research Field

計算物質科学

Academic Significance and Societal Importance of the Research Achievements

有機材料に基づくフレキシブル（薄くて柔らかく曲げたり巻いたりできる）デバイスとして，有機太陽電池・有機ディスプレー・医療センサーなどが，次世代社会を支える基盤として注目されている．一方，材料インフォマティクスは米国の「マテリアルゲノム計画」などを契機に大いに発展したが，限界も明らかになり，これまでフレキシブルデバイスには適用できていなった．本研究は，我が国における産業革新を目指し，フレキシブルデバイスに向けた次世代インフォマティクスの萌芽を築いた研究であり，学術的・社会的意義は非常に大きい．