Developments and Applications of Electronic Structure Theory for Strongly Correlated Systems and Resonance States

2015 Fiscal Year Final Research Report

• Project/Area Number: 24350017
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Partial Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Okazaki Research Facilities, National Institutes of Natural Sciences
• Principal Investigator: EHARA MASAHIRO 大学共同利用機関法人自然科学研究機構(岡崎共通研究施設), 計算科学研究センター, 教授 (80260149)
• Co-Investigator(Renkei-kenkyūsha): FUKUDA RYOICHI 分子科学研究所, 理論・計算分子科学研究領域, 助教 (40397592)
• Research Collaborator: Piecuch Piotr Michigan State University, Professor ; Cammi Roberto University of Parma, Professor ; Sommerfeld Thomas Southeastern Louisiana University, Associate Professor ; Adamo Carlo Chimie Paris Tech, Professor ; Ciofini Ilaria Chimie Paris Tech, Principal Researcher ; Namuangruk Supawadee NANOTEC, Principal Researcher ; Priyakumar U. Deva International Institute of Information Technology, Associate Professor ; Zhao Xiang Xi'an Jiaotong University, Professor
• Project Period (FY): 2012-04-01 – 2016-03-31
• Keywords: 強相関電子状態 / 共鳴状態 / 多電子過程 / 大規模系電子励起状態

Outline of Final Research Achievements

Basic electronic structure theories which describe complex electronic structures have been developed and applied to the catalytic reactions and photofunctional molecules. Cooperating with the state-of-the-art experimental researches, new catalysts and photofunctional molecules were analyzed and some theoretical designs were performed. For example, we have studied the catalytic reactions under ambient condition by metal nanoparticles, useful photophysical properties of nanocarbons such as fullerenes and phthalocyanines, low-energy electron attachment to molecules related to the damage of DNA, electronic process of organic solar cells, and artificial photosynthesis for water oxidation.

Free Research Field

理論化学