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Updated: Jan 12, 2026

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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多元组件双混合密度的功能理论

Lukas Hasecke1, Ricardo A Mata1

  • 1Institute of Physical Chemistry, University of Göttingen, Tammannstrasse 6, Göttingen 37077, Germany.

Journal of chemical theory and computation
|November 7, 2025
PubMed
概括

这项研究通过结合Møller-Plesset (MP) 扰动理论来增强多元件密度函数理论 (DFT),用于电子与质子相关. 这种组合显著减少了预测分子能量的错误,提高了化学模拟的准确性.

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