Leah P Weisburn1, Minsik Cho1, Moritz Bensberg2

  • 1Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.

概括

我们开发了一个新的多尺度嵌入方案,结合了QM/MM和引导式嵌入 (BE),用于模拟量子设备上的大型化学系统. 这种方法为复杂的生物和化学系统提供了一个具有成本效益的途径,以获得准确的相关能量.

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