The development of accurate and efficient methods for electronic coupling in excitation energy transfer and its application to biomolecules

2014 Fiscal Year Final Research Report

• Project/Area Number: 25810004
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Kobe University
• Principal Investigator: FUJIMOTO Kazuhiro 神戸大学, 大学院システム情報学研究科, 講師 (00511255)
• Project Period (FY): 2013-04-01 – 2015-03-31
• Keywords: 物理化学 / 励起状態

Outline of Final Research Achievements

1. An extension of the TDFI method to large systems was performed, and it was applied to two types of solid-state tetracenes, red (BUR) and yellow (BUY) solids. The difference in absorption spectra between BUR and BUY resulted from intermolecular orbital interactions. 2. A TrESP-CDQ method for electronic coupling calculations was developed. This method successfully reduced the computational costs, compared with the TDFI method, while the accuracy of TrESP-CDQ was similar to that of TDFI.

Free Research Field

量子化学