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Updated: Jan 14, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

A multi-resolution systematically improvable quantum embedding scheme for large-scale surface chemistry calculations.

Zigeng Huang¹, Zhen Guo², Changsu Cao²

¹ByteDance Seed, Fangheng Fashion Center, Beijing, PR China. huangzigeng@bytedance.com.

Nature Communications

|October 21, 2025

Summary

This summary is machine-generated.

We developed advanced quantum chemistry simulations for surface chemistry, achieving high accuracy for large systems. This enables reliable prediction of molecular interactions on surfaces for clean energy and catalysis applications.

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Last Updated: Jan 14, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Area of Science:

Computational Chemistry
Surface Science
Quantum Many-Body Methods

Background:

Predictive simulation of surface chemistry is crucial for catalysis, electrochemistry, and clean energy.
Ab-initio quantum many-body methods offer electronic-level insights but face computational cost limitations.

Purpose of the Study:

To develop accurate and computationally efficient quantum chemistry methods for large-scale surface chemistry simulations.
To benchmark water-graphene interactions and study carbonaceous molecule adsorption on complex surfaces.

Main Methods:

Utilizing state-of-the-art correlated wavefunctions for 'gold standard' accuracy.
Employing graphics processing unit (GPU) acceleration and multi-resolution techniques.
Achieving linear computational scaling for systems up to 392 atoms.

Main Results:

Demonstrated consistency in large-scale simulations, validating results across different boundary conditions.
Provided a benchmark for water-graphene interaction, clarifying water orientation preferences.
Achieved chemical accuracy for adsorption of carbonaceous molecules on metal oxides and metal-organic frameworks.

Conclusions:

Advanced ab-initio quantum many-body methods enable reliable and improvable first-principles modeling of molecular adsorption on surfaces.
The developed methods are critical for understanding and designing systems in catalysis, electrochemistry, and clean energy.