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Updated: Jul 9, 2025

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分子里德伯格激发状态的轨道优化密度函数计算,具有实空间网格表示和自我相互作用校正

Alec E Sigurdarson1, Yorick L A Schmerwitz1, Dagrún K V Tveiten1

  • 1Science Institute and Faculty of Physical Sciences, University of Iceland, Reykjavík, Iceland.

The Journal of chemical physics
|December 4, 2023
PubMed
概括

用密度函数理论实现了分子里德伯格激发状态的准确计算. 具有自我相互作用校正的Perdew-Burke-Ernzerhof (PBE) 函数与实验激发能量显示出极好的一致性.

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