[17a-PB02-1~9] 23.1 Joint Session N "Informatics"

[17a-PB02-1] Development of a structural optimization method using the error from actual measurements as an objective function

〇Kazuma Yanai¹, Taisuke ono¹ (1.DENSO CORP.)

Keywords:chemical structure, data assimilation, global structural optimization

It is important to clarify the chemical structure of a material in order to elucidate the degradation mechanism of the material and to develop highly functional materials. In structure search, the analyst assumes the initial structure and determines the chemical structure by repeated comparison of experimental and calculated spectra. In this study, in order to perform global structure search without physical intuition of the analyst, we developed a structure optimization method that (1) minimizes the error between experimental and calculated spectra and (2) adopts the structure with the smallest objective function as the next search candidate.