有機材料開発と計算機シミュレーション

抄録

This article describes how computational simulations, employing density functional theory and molecular dynamics methods, can be utilized to predict material properties, thereby streamlining the research development process. By predicting properties through simulations, the number of experimental trials in material development can be reduced, leading to significant cost savings. While implementing simulations in research development, the primary challenge often lies not in computational resources or technical learning costs, but in the human operational costs. However, this can be resolved through automation using programming techniques. When applying simulations to organic material development, it is essential to strike a right balance between achieving practical results and computational costs, rather than pursuing perfect agreement with experimental data. In some cases, it is difficult to directly calculate the main properties of a material, identifying other correlated properties can be a valuable strategy.