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Citation: Yanan Jiang, Yuchen Ma. Brief Discussion on the Electronic Exchange Interaction in Quantum Chemistry Computations[J]. University Chemistry, ;2025, 40(3): 10-15. doi: 10.12461/PKU.DXHX202402058 shu

Brief Discussion on the Electronic Exchange Interaction in Quantum Chemistry Computations

Yanan Jiang ,
Yuchen Ma ^,

School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China

Corresponding author: Yuchen Ma, myc@sdu.edu.cn
Received Date: 26 February 2024
Revised Date: 6 May 2024

In density functional theory (DFT) quantum chemistry calculations, it is necessary to set parameters for the exchange-correlation functional. Consequently, electronic exchange interaction becomes an important physical quantity frequently mentioned in computational chemistry courses. To facilitate students’ better understanding of exchange interaction, this article uses helium and carbon atoms as examples to discuss the difference between exchange interaction and the common Coulomb interaction, explain why the exchange interaction originates from the Pauli exclusion principle, and illustrate how Hund’s rule can be understood through the exchange interaction.
- Computational chemistry,
- Electronic exchange interaction,
- Pauli exclusion principle,
- Hund’s rule
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