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Updated: Jul 27, 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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具有周期性挖掘的金属表面附近的非adiabatic动态:一个Floquet表面跳跃算法

Yu Wang1,2, Wenjie Dou1,2,3

  • 1Department of Chemistry, School of Science, Westlake University, Hangzhou 310024, Zhejiang, China.

The Journal of chemical physics
|June 8, 2023
PubMed
概括

我们开发了一种新方法,在强光下模拟金属表面附近的分子动力学. 弗洛克的平均表面跳跃与电子密度 (FaSH密度) 算法准确地捕获了复杂的光物质相互作用.

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Electrostatic Boundary Conditions in Dielectrics

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