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Updated: Jun 9, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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在没有校准函数的局部混合函数中抑制标尺问题:选择局部混合函数的选择

Alexei V Arbuznikov1, Artur Wodyński1, Martin Kaupp1

  • 1Institut für Chemie, Technische Universität Berlin, Theoretische Chemie, Sekr. C7, Straße des 17. Juni 135, D-10623 Berlin, Germany.

The Journal of chemical physics
|October 23, 2024
PubMed
概括

新的局部混合功能 (LHs) 通过定制精确交换添加剂来减少没有校准功能的错误. 功能LH24x实现了与LH20t相似的精度,简化了理论方法.

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