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Updated: May 15, 2025

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激发状态特定的Kohn-Sham形式主义对于不对称的哈伯德二度数

Pierre-François Loos1, Sara Giarrusso2

  • 1Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France.

The Journal of chemical physics
|April 8, 2025
PubMed
概括

密度函数理论 (DFT) 可以描述激发状态,但不对称的哈伯德二次元的第一个激发状态带来了挑战. 分析连续和特定状态的计算揭示了与非交互的v表示性和虚假解决方案的问题.

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