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Updated: Jul 26, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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对核和电子动态的多尺度方法. 一,自然内部坐标中的量子-随机Liouville方程

Jonathan Campeggio1, Riccardo Cortivo1, Mirco Zerbetto1

  • 1Department of Chemical Sciences, University of Padova, Via Marzolo 1, Padova, Italy.

The Journal of chemical physics
|June 22, 2023
PubMed
概括

这项研究引入了一种新型的多尺度理论,用于合的核和电子动力学在凝结阶段. 它通过使用自然内部坐标和量子静态Liouville方程,使复杂分子系统的有效计算成为可能.

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