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Updated: Sep 14, 2025

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弥合基于DFT的变化和扰动方法之间的差距,用于计算激发状态

Andrey Sinyavskiy1, Momir Mališ1, Sandra Luber1

  • 1Department of Chemistry, University of Zurich, Winterthurerstrasse 190, 8057 Zürich, Switzerland.

Journal of chemical theory and computation
|July 22, 2025
PubMed
概括

限制开放的Kohn-Sham三角洲自相一致场 (ROKS-ΔSCF) 方法可以在没有自旋净化的情况下准确计算激发的电子状态. 本研究将ROKS-ΔSCF与时间依赖密度函数理论 (TDDFT) 对激发能和特性进行基准测试.

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