Citation: Xingyuan Lu, Yutao Yao, Junjing Gu, Peifeng Su. Energy Decomposition Analysis and Its Application in the Many-Body Effect of Water Clusters[J]. University Chemistry, ;2025, 40(3): 100-107. doi: 10.12461/PKU.DXHX202405074 shu

Energy Decomposition Analysis and Its Application in the Many-Body Effect of Water Clusters

Xingyuan Lu ¹ ,
Yutao Yao ¹ ,
Junjing Gu ^1,2,3 ,
Peifeng Su ^1,2,3,,

1.
College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian Province, China;
2.
Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005, Fujian Province, China;
3.
State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen 361005, Fujian Province, China

Corresponding author: Peifeng Su, supi@xmu.edu.cn
Received Date: 7 May 2024
Revised Date: 14 August 2024

Energy decomposition analysis (EDA) is a quantitative theoretical method for studying molecular interactions. It has been widely applied in various fields including molecule self-assembly, drug design, mechanism of chemical reactions, and development of force fields. The existing undergraduate chemistry curriculum, however, often provides superficial explanations of molecular interactions, sometimes with inconsistencies. To deepen undergraduates’ understanding of molecular interactions, this article briefly outlines the basic concepts of EDA and introduces the representative GKS-EDA method, along with its study of multi-body effects in hexamer water systems.
- Energy decomposition analysis,
- Water cluster,
- Many-body effect
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