Meso-scale fusion: a method for molecular electronic state calculation in inhomogeneous materials

摘要

In order to obtain a prediction about materials at the molecular level in a large-scale inhomogeneous environment, some discussions were made based on realizing an electronic state calculation under such a condition. The process of defining the electronic state in an inhomogeneous environment was discussed as the concept of “meso-scale fusion”. This process is likely to fuse the information in the macroscopic condition and the electronic structure in inhomogeneous materials. A delicate problem which arises in the connection of a quantum system to a macroscopic subsystem was also stated. Some results of mesoscopic, microscopic, and coupled mesoscopic–microscopic calculations were represented. Most of the programs on those calculations were originally coded in our research group. Characteristics of the calculation method adopted here were discussed related to the requirement from the meso-scale fusion.