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Updated: Jun 21, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Published on: May 27, 2020

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有效的全电子混合密度函数,用于超过10 000个原子的原子模拟.

Sebastian Kokott1, Florian Merz2, Yi Yao3

  • 1The NOMAD Laboratory at the Fritz Haber Institute of the Max-Planck-Gesellschaft and IRIS Adlershof of the Humboldt-Universität zu Berlin, Berlin, Germany.

The Journal of chemical physics
|July 11, 2024
PubMed
概括

我们优化了混合密度函数近似 (DFAs) 用于大规模的电子结构模拟. 这种增强的计算效率使得能够准确地模拟超过一万个原子的系统.

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