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Updated: Jan 7, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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最佳位置依赖的数据驱动学习精确交换能量密度混合以改善密度功能

Martin Kaupp1, Nóra Kovács1, Artur Wodyński1

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

The journal of physical chemistry. A
|December 31, 2025
PubMed
概括

本研究介绍了一种基于数据的方法,使用神经网络来增强密度函数,以提高准确性. 该方法通过学习位置依赖的精确交换添加剂来改进局部混合函数,从而实现更好的预测和减少文物.

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