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Updated: Jun 5, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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对于大型和异质系统的Bethe-Salpeter方程的GPU加速解决方法

Victor Wen-Zhe Yu1, Yu Jin2, Giulia Galli1,2,3

  • 1Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.

Journal of chemical theory and computation
|December 11, 2024
PubMed
概括

我们开发了一种GPU加速的Bethe-Salpeter方程 (BSE) 方法,以有效计算材料的激发能量和光学光谱. 这种方法可以准确模拟大型系统,这对于理解材料特性至关重要.

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