DFT-CES2: Quantum Mechanics Based Embedding for Mean-Field QM/MM of Solid-Liquid Interfaces.

Taehwan Jang, Seung-Jae Shin,Hyung-Kyu Lim,William A Goddard,Hyungjun Kim

JACS Au（2025）

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Abstract

The solid-liquid interface plays a crucial role in governing complex chemical phenomena, such as heterogeneous catalysis and (photo)electrochemical processes. Despite its importance, acquiring atom-scale information about these buried interfaces remains highly challenging, which has led to an increasing demand for reliable atomic simulations of solid-liquid interfaces. Here, we introduce an innovative first-principles-based multiscale simulation approach called DFT-CES2, a mean-field QM/MM method. To accurately model interactions at the interface, we developed a quantum-mechanics-based embedding scheme that partitions complex noncovalent interactions into Pauli repulsion, Coulomb (including polarization), and London dispersion energies, which are described using atom-dependent transferable parameters. As validated by comparison with high-level quantum mechanical energies, DFT-CES2 demonstrates chemical accuracy in describing interfacial interactions. DFT-CES2 enables the investigation of complex solid-liquid interfaces while avoiding extensive parametrization. Therefore, we expect DFT-CES2 to be broadly applicable for elucidating atom-scale details of large scale solid-liquid interfaces for multicomponent systems.

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【要点】：论文提出了一种新的基于量子力学嵌入的第一性原理多尺度模拟方法DFT-CES2，用于精确模拟固体-液体界面的原子级相互作用。

【方法】：DFT-CES2方法通过将非共价相互作用划分为Pauli排斥力、Coulomb相互作用（包括极化）和London色散能，并使用依赖于原子的可转移参数来描述这些能量，实现了对复杂非共价相互作用的建模。

【实验】：通过将DFT-CES2与高精度量子力学能量计算结果进行比较验证，该方法在描述界面相互作用方面达到了化学精度，但文中未具体说明所使用的数据集名称及实验结果。