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Updated: Jun 15, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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研究扩散模型的行为,以加速电子结构计算.

Daniel Rothchild1, Andrew S Rosen2,3, Eric Taw4,3

  • 1Department of Electrical Engineering and Computer Science, University of California Berkeley USA drothchild@berkeley.edu.

Chemical science
|August 26, 2024
PubMed
概括

扩散模型通过学习潜在能量表面来加速分子生成. 它们的放松阶段有效地发现低能分子几何形状,加速电子结构计算.

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