Developments of molecular theories for magnetic and optical response properties

点击翻译按钮获取中文摘要

In this project, an efficient method for response properties of large molecular systems and a novel theory to treat complex electronic-structures found in open-shell systems, excited states, and metal compounds, have been developed. The former make it possible to compute molecular properties of large-systems consisting of thousands atoms by a single computer, and the latter make it possible to solve complicated electronic-structures, which is often found in functional molecules. Using these new methods, we've investigated the spectrum of dyes used in a solar-cell system, which has not been detected by experiments because of the dark state character, and the magnetic properties of graphene molecules. It was found that the both systems have complicated electronic-structure and need to be treated by the theory developed in this project. By combining the other theory, it would be made possible to evaluate larger and more complex systems, which is expected to have variety of functional that we have ever seen before.