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Updated: May 14, 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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静态子空间近似随机相近似对应能量:用于催化和电化学材料的应用

Jacob M Clary1, Olivia A Hull1, Daniel Weinberg2

  • 1Materials, Chemical, and Computational Science Directorate, National Renewable Energy Laboratory, Golden, Colorado 80401, United States.

Journal of chemical theory and computation
|April 14, 2025
PubMed
概括

使用GW和随机相近似 (RPA) 的高保真量子化学计算现在对复杂材料更容易获得. 新方法降低了研究电催化剂的计算成本,提高了吸附能量预测的准确性.

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