分割与征服 扩展紧结的分子动力学:一种通用,非常大规模的量子分子动力学方法

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Masatsugu Nishida1, Kotaro Fujiwara1, Tetsuya Taketsugu2,3

  • 1Graduate School of Chemical Sciences and Engineering, Hokkaido University, Sapporo, Japan.

Journal of computational chemistry
|October 25, 2025
PubMed
概括

一个新的量子分子动力学平台,DCxTBMD,结合了分裂与征服 (DC) 和扩展紧密结合 (xTB) 方法,以进行高效的大规模模拟. 这种方法可以对复杂的系统进行准确的计算,包括具有多个异质元素的系统.

关键词:
分割与征服方法的方法.碎片化的碎片化 碎片化的碎片化大规模并行计算机.量子分子动力学 量子分子动力学半经验方法 半经验方法

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