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Updated: Jun 21, 2025

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对于TDDFT近似辅助函数 (aas) 方法的能量和梯度的实施

Yuchen Wang1, Shana Havenridge1, Christine M Aikens1

  • 1Department of Chemistry, Kansas State University, Manhattan, Kansas 66506, USA.

The Journal of chemical physics
|July 9, 2024
PubMed
概括

我们通过简化计算开发了一个更快的近似时间依赖密度函数理论方法 (TDDFT-aas). 这种新方法准确地预测了纳米粒子光谱,并使分子的排放能量计算成为可能.

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