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Updated: Jan 15, 2026

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斯宾翻转TDDFT在斯特恩海默公式内:高斯式和平面波实现

Luis I Hernandez-Segura1, Sandra Luber1

  • 1Department of Chemistry, University of Zürich, 8057 Zürich, Switzerland.

The journal of physical chemistry. A
|October 14, 2025
PubMed
概括

本研究介绍了一种强大的旋转翻转时间依赖密度函数理论 (SF-TDDFT) 实现,用于计算激发状态和分子几何. 新方法对优化结构具有很好的准确性,这对于计算化学研究至关重要.

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