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Updated: Jun 22, 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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将分子密度功能理论与融合选定配置相互作用方法相结合,研究水溶液中的激发状态

Maxime Labat1, Emmanuel Giner2, Guillaume Jeanmairet1,3

  • 1Sorbonne Université, CNRS, Physico-Chimie des électrolytes et Nanosystèmes Interfaciaux, PHENIX, F-75005 Paris, France.

The Journal of chemical physics
|July 3, 2024
PubMed
概括

这项研究引入了一种新的量子力学/分子密度函数理论 (QM/MDFT) 方法,用于模拟化学计算中的溶剂效应. 这种方法通过在分子层面处理溶剂来准确预测分子性质,从而降低计算成本.

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