遺伝的アルゴリズムを用いた結晶構造探索における波動関数のフーリエ級数展開項数を考慮した計算時間短縮法

抄録

The total energy of the crystal can be determined by first-principles calculation based on density functional theory. The first principle calculation, in combination with meta-heuristics such as Genetic algorithm (GA), method of performing a search of a stable crystal structure has been proposed. In this paper, we propose a crystal structure search of computing time reduction method using the GA.