引用本文:
降雅男, 马玉臣. 浅谈量子化学计算中的电子间交换作用[J]. 大学化学,
2025, 40(3): 10-15.
doi:
10.12461/PKU.DXHX202402058
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
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
浅谈量子化学计算中的电子间交换作用
English
Brief Discussion on the Electronic Exchange Interaction in Quantum Chemistry Computations
Abstract:
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.
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