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Updated: Sep 8, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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改进的克里洛夫方法用于分子汉密尔顿:通过张量超收缩减少记忆成本和复杂度缩放

Yu Wang1, Maxine Luo2,3, Matthias Reumann1

  • 1Department of Computer Science, Technical University of Munich, CIT, Boltzmannstraße 3, 85748 Garching, Germany.

Journal of chemical theory and computation
|July 2, 2025
PubMed
概括

我们开发了一个使用矩阵产品状态 (MPS) 和张量超收缩 (THC) 进行量子化学模拟的内存高效算法. 这种方法降低了计算成本,并提高了大规模高性能计算 (HPC) 应用的准确性.

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