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Updated: Mar 16, 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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机器学习 原子间潜力 实现 CCSD ((T) 准确性 对于具有扩展共价网络和范德瓦尔斯相互作用的系统

Yuji Ikeda1, Axel Forslund1,2, Pranav Kumar1

  • 1Institute for Materials Science, University of Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany.

Journal of chemical theory and computation
|March 3, 2026
PubMed
概括

我们开发了一种新方法来训练机器学习的原子间潜力 (MLIPs),用于像共价有机框架 (COFs) 这样的大型复杂材料. 这种方法可以实现模拟的高精度,包括范德瓦尔斯相互作用,从而能够对材料性质进行详细分析.

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