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Updated: Jun 25, 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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量子质量与经典成本:Ab Initio 非adiabatic动力学模拟使用映射方法进行表面跳跃

Jonathan R Mannouch1, Aaron Kelly1

  • 1Hamburg Center for Ultrafast Imaging, Universität Hamburg and the Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany.

The journal of physical chemistry letters
|May 23, 2024
PubMed
概括

本研究介绍了MASH (Mapping Approach to Surface Hopping) 测绘方法,用于模拟光化学过程. MASH提供了一个比传统的波包方法更准确,更高效的计算替代方案.

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