[23p-P14-1~5] 23 Joint Session N "Informatics"(Poster)

[23p-P14-1] Crystal Structure Prediction for Benzene by Using the Free Energy Minimization

〇Kotaro Shinohara¹, Hiroyuki Matsui¹ (1.ROEL, Yamagata Univ.)

Keywords:crystal structure prediction, molecular force field, atomic vibration

Recently, crystal structure prediction is actively used to evaluate properties of molecular solids and reduce synthesis costs. However, the prediction accuracy is insufficient by the conventional method because the crystal structure was predicted by ignoring the atomic vibration.The purpose of this research is development of the crystal structure prediction method considering the vibration of the atoms, and we predicted the crystal structure for benzene by the free energy minimization method for that purpose.