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Updated: Jan 9, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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从第一原理到量子电动力学:用分子推进理论的极限

Krzysztof Pachucki1, Jacek Komasa2

  • 1Faculty of Physics, University of Warsaw, Pasteura 5, 02-093 Warsaw, Poland.

Journal of chemical theory and computation
|December 5, 2025
PubMed
概括

对于分子 (H2) 的高精度量子力学计算,现在可以达到MHz以下的精度,用于振动水平间隔. 这一突破通过精确计算电子相关性和量子电动效应来解决理论和实验之间的差异.

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