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Updated: Jul 11, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

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介绍嵌入式随机相近似:H2 分离性吸附在Cu(111) 上作为一个示例

Ziyang Wei1, John Mark P Martirez2, Emily A Carter1,2,3

  • 1Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544-5263, USA.

The Journal of chemical physics
|November 16, 2023
PubMed
概括

随机相近似 (RPA) 为表面提供了优越的电子相关处理,而不是密度函数理论 (DFT). 子系统嵌入方案,特别是集群嵌入的RPA,大大降低了模拟异质反应的计算成本.

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