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Updated: Jun 5, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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告知实证适配密度函数关于电子间相互作用物理学的信息

Timofey V Losev1,2, Ilya D Ivanov1,3, Igor S Gerasimov1

  • 1N.D. Zelinsky Institute of Organic Chemistry of Russian Academy of Sciences, 119991 Moscow, Russian Federation.

The journal of physical chemistry. A
|December 6, 2024
PubMed
概括

开发基于物理的函数可以提高计算化学的准确性和可靠性. 这种方法克服了纯配密度函数中常见的过拟合问题,增强了各种属性的预测能力.

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