[K202-1am] 02. Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

[K202-1am-04] Exploration of stable structures of host guest materials: A comparison with density functional theory calculations and particle swarm optimization

^○Shuta Fukuura¹, Takashi Yumura¹, Yohei Nishidate² (1. Kyoto Institute of Technology, 2. University of Aizu)

[Lang.] English

Keywords:Density functional theory (DFT) calculations, Geometry optimization, Machine learning, Particle swarm optimization, Carbon nanotubes