Developments of molecular theories for magnetic and optical response properties

在这个项目中，一个有效的方法来处理大分子系统的响应特性和一个新的理论来处理复杂的电子结构中发现的开壳层系统，激发态，和金属化合物，已经开发。前者使用一台计算机计算由数千个原子组成的大体系的分子性质成为可能，后者使求解功能分子中常见的复杂电子结构成为可能。利用这些新的方法，我们已经研究了在太阳能电池系统中使用的染料的光谱，这还没有被实验检测到，因为暗态的字符，和石墨烯分子的磁性。发现这两个体系都具有复杂的电子结构，需要用本项目发展的理论来处理。通过结合其他理论，可以评估更大和更复杂的系统，预计这些系统将具有我们以前见过的各种功能。

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.