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Updated: Jun 11, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

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矩阵产品状态和多配置时间依赖的 Hartree 方法对激励子解离的非adiabatic 动态进行比较

Maximilian F X Dorfner1, Dominik Brey2, Irene Burghardt2

  • 1TUM School of Natural Sciences, Technische Universität München, 85748 Garching bei München, Germany.

Journal of chemical theory and computation
|October 4, 2024
PubMed
概括

通过比较激发状态动态的量子模拟方法,本研究发现多配置时间依赖的哈特树 (MCTDH) 和矩阵产物状态 (MPS) 方法对更简单的系统有很好的一致性,但由于纠处理,对复杂的电子振动合模型有所不同.

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