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Citation: Jia Zhou. Constructing Potential Energy Surface of Water Molecule by Quantum Chemistry and Machine Learning: Introduction to a Comprehensive Computational Chemistry Experiment[J]. University Chemistry, ;2024, 39(3): 351-358. doi: 10.3866/PKU.DXHX202309060 shu

Constructing Potential Energy Surface of Water Molecule by Quantum Chemistry and Machine Learning: Introduction to a Comprehensive Computational Chemistry Experiment

Jia Zhou ^,

State Key Laboratory of Urban Water Resources and Environment, School of Science, Harbin Institute of Technology(Shenzhen), Shenzhen 518055, Guangdong Province, China

Corresponding author: Jia Zhou, jiazhou@hit.edu.cn
Received Date: 18 September 2023

The status of machine learning in chemistry and related disciplines is becoming increasingly prominent, but its application in undergraduate chemistry experiments has yet to be seen. Existing computational chemistry experiments mostly focus on the application of quantum chemistry methods to study molecular properties and chemical reactions. In order to popularize machine learning as a powerful tool, this article will introduce a comprehensive computational chemistry experiment suitable for senior undergraduate students or graduate students. Through this experiment, students can gain a preliminary understanding of the basic principles and operational procedures of machine learning, while also develop their ability to apply quantum chemistry and machine learning to solve chemical problems.
- Potential energy surface,
- Quantum chemistry,
- Machine learning,
- Computational chemistry experiment
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