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Updated: Jun 12, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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通过多个道,高效地模拟连接到储库的开放量子系统

Hanggai Nuomin1, Jiaxi Wu2,3,4, Peng Zhang1

  • 1Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.

The Journal of chemical physics
|September 26, 2024
PubMed
概括

模拟具有多个系统-浴合的开放量子系统是具有挑战性的. 我们的新方法使用DMRG/MPS的交互图像链映射进行高效和精确的动力学模拟.

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