Abstract In this paper, we mainly introduced “the construction of potential energy surface”, an experimental project in national first-class courses molecular simulation experiments of Shandong University. The potential energy surface serves as a bridge between quantum chemistry calculation and molecular dynamics simulation. It is the most important basic concept in molecular simulation, and it involves many concepts in physical chemistry and theoretical chemistry. It's helpful for students to understand the physical meaning by building several typical systems' potential energy surface. At the same time, we combined the case of Deng Conghao, the founder of theoretical and computational chemistry in Shandong University, into the ideological and political elements of the course in order to train students to be realistic and innovative, to help them establishing the correct value of life, national feelings, and consciously assume the responsibility of the country's scientific and technological development.
ZHANG Heng, JIA Chun-Jiang, SONG Qi-Sheng, YUAN Shi-Ling. Construction of Potential Energy Surface: Computational Chemistry Comprehensive Experiment[J]. Chinese Journal of Chemical Education, 2023, 44(20): 121-129.
