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Updated: Jul 1, 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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从子系统的三重激发 - 能量转移合 - 时间依赖密度 - 功能理论

Sabine Käfer1, Niklas Niemeyer1, Johannes Tölle2

  • 1Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, University of Münster, Corrensstraße 36, Münster 48149, Germany.

Journal of chemical theory and computation
|March 7, 2024
PubMed
概括

我们开发了一种新的方法来计算三重激发-能量转移 (TEET) 合,使用基于投影的嵌入 (PbE) 基于子系统的时间依赖密度功能理论 (sTDDFT). 这种方法在复杂的系统中准确地描述TEET,克服了以前方法的局限性.

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