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Updated: Sep 19, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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机器学习增强基于结构的高斯扩展,用于高效的波束计算

Takumi Koshiba1, Manabu Kanno1, Fuminori Misaizu1

  • 1Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan.

The journal of physical chemistry letters
|June 7, 2025
PubMed
概括

本研究介绍了一种机器学习增强的基于结构的高斯式 (SBG) 扩展,用于高效的分子波束计算. 新方法显著降低了复杂化学系统的计算成本.

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