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Updated: Mar 18, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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介绍一种介电浴嵌入理论,用于嵌入式电子结构在异质催化中的计算

Kwanpyung Lee1, Connor Fawcett1, Qing Zhao1

  • 1Department of Chemical Engineering, Northeastern University, Boston, Massachusetts 02115, USA.

The Journal of chemical physics
|March 16, 2026
PubMed
概括

一个新的可极化嵌入方案改善了金属表面反应的建模. 这种方法提高了对相关波函数计算的标准密度功能嵌入理论的准确性和效率.

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