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Updated: Jul 5, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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在密度函数理论中,在不打破对称性的情况下拉伸纽带

Yuming Shi1, Yi Shi2, Adam Wasserman1,2

  • 1Department of Physics and Astronomy, Purdue University, West Lafayette, Indiana 47907, United States.

The journal of physical chemistry letters
|January 17, 2024
PubMed
概括

这项研究引入了一种使用碎片旋转密度的新计算方法,以解决Kohn-Sham密度函数理论 (KS-DFT) 中的"对称性困境". 该方法可以改善分子的能量计算,而不会破坏电荷或自旋对称性.

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