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Updated: May 30, 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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密度函数理论中的耐噪力计算:基于波形的方法的表面综合方法

Moritz Gubler1, Jonas A Finkler1,2, Stig Rune Jensen3

  • 1Department of Physics, University of Basel, Klingelbergstrasse 82, CH-4056 Basel, Switzerland.

The journal of physical chemistry. A
|January 27, 2025
PubMed
概括

我们介绍了一种新的方法来计算量子力学力量,使用应力张量的表面积分. 这种方法提高了密度函数理论 (DFT) 计算的准确性,特别是在波纹方法中,并增强了机器学习的潜力.

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