Improving the Accuracy of Atomistic Simulations of the Electrochemical Interface,Chemical Reviews

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Improving the Accuracy of Atomistic Simulations of the Electrochemical Interface
Chemical Reviews ( IF 51.4 ) Pub Date : 2022-05-06 , DOI: 10.1021/acs.chemrev.1c00800
Ravishankar Sundararaman ₁ , Derek Vigil-Fowler ₂ , Kathleen Schwarz ₃

Affiliation

Atomistic simulation of the electrochemical double layer is an ambitious undertaking, requiring quantum mechanical description of electrons, phase space sampling of liquid electrolytes, and equilibration of electrolytes over nanosecond time scales. All models of electrochemistry make different trade-offs in the approximation of electrons and atomic configurations, from the extremes of classical molecular dynamics of a complete interface with point-charge atoms to correlated electronic structure methods of a single electrode configuration with no dynamics or electrolyte. Here, we review the spectrum of simulation techniques suitable for electrochemistry, focusing on the key approximations and accuracy considerations for each technique. We discuss promising approaches, such as enhanced sampling techniques for atomic configurations and computationally efficient beyond density functional theory (DFT) electronic methods, that will push electrochemical simulations beyond the present frontier.

中文翻译：

提高电化学界面原子模拟的准确性

电化学双层的原子模拟是一项雄心勃勃的事业，需要电子的量子力学描述、液体电解质的相空间采样以及纳秒时间尺度上的电解质平衡。所有电化学模型在电子和原子构型的近似方面都做出了不同的权衡，从具有点电荷原子的完整界面的经典分子动力学的极端到没有动力学或电解质的单电极构型的相关电子结构方法。在这里，我们回顾了适用于电化学的模拟技术，重点关注每种技术的关键近似值和准确性考虑因素。我们讨论有希望的方法，

更新日期：2022-05-06

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