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RESEARCH PAPER · The Journal of Chemical Physics · 2022

Perspective on optimal strategies of building cluster expansion models for configurationally disordered materials

Junzhong Xie, Xu-Yuan Zhou, Hong Yi Jiang

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14 direct citing papers in this saved network. Explore the next layer with second-order citations.

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Perspective on optimal strategies of building cluster expansion models for configurationally disordered materialsOriginalSemigrand-canonical Monte-Carlo simulation methods for charge-decorated cluster expansions8Revealing Carbon Vacancy Distribution on α-MoC 1– x Surfaces by Machine-Learning Force-Field-Aided Cluster Expansion Approach9Modeling Intercalation Chemistry with Multiredox Reactions by Sparse Lattice Models in Disordered Rocksalt Cathodes13Time propagation of electronic wavefunctions using nonorthogonal determinant expansions4Electronic properties of the barium magnesium tantalate3Probabilistic microkinetic modeling: Species balance equations for a catalyst surface containing multiple short-range order parameters to capture spatial correlations4First-principles prediction of the Co–Al phase diagram including configurational, vibrational and magnetic contributions4Machine Learning Force Field-Aided Cluster Expansion Approach to Phase Diagram of Alloyed Materials9The cluster decomposition of the configurational energy of multicomponent alloys5Construction and Sampling of Alloy Cluster Expansions—A Tutorial16A Stretchable, Attachable, and Transparent Polyionic Ecological Skin for Robust Self‐Powered Interactive Sensing6Accelerating the identification of stable configurations in mixed-anion perovskite materials0Exploring the thermodynamics of disordered materials with quantum computing5Theoretical study of configurationally disordered bimetallic surfaces based on machine learning force field aided cluster expansion approach1

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  1. Semigrand-canonical Monte-Carlo simulation methods for charge-decorated cluster expansions

    Computational Materials Science · 2022-12-27

    Fengyu Xie, Peichen Zhong, Luis Barroso-Luque, Ouyang Bin, Gerbrand Ceder

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  2. Revealing Carbon Vacancy Distribution on α-MoC 1– x Surfaces by Machine-Learning Force-Field-Aided Cluster Expansion Approach

    The Journal of Physical Chemistry C · 2023-06-30

    Junzhong Xie, Hong Yi Jiang

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  3. Modeling Intercalation Chemistry with Multiredox Reactions by Sparse Lattice Models in Disordered Rocksalt Cathodes

    PRX Energy · 2023-10-09

    Peichen Zhong, Fengyu Xie, Luis Barroso-Luque, Liliang Huang, Gerbrand Ceder

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  4. Time propagation of electronic wavefunctions using nonorthogonal determinant expansions

    The Journal of Chemical Physics · 2024-01-08

    Xinju Dong, Lee M. Thompson

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  5. Electronic properties of the barium magnesium tantalate

    Ferroelectrics · 2024-04-03

    S. N. Krylova, Yu. É. Kitaev, Sergey G. Lushnikov

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  6. Probabilistic microkinetic modeling: Species balance equations for a catalyst surface containing multiple short-range order parameters to capture spatial correlations

    The Journal of Chemical Physics · 2024-05-23

    Aditya Kumar, Abhijit Chatterjee

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  7. First-principles prediction of the Co–Al phase diagram including configurational, vibrational and magnetic contributions

    Journal of Materials Research and Technology · 2024-06-20

    Wei Shao, Huiying Hou, Sha Liu, Javier LLorca

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  8. Machine Learning Force Field-Aided Cluster Expansion Approach to Phase Diagram of Alloyed Materials

    Journal of Chemical Theory and Computation · 2024-06-28

    Junzhong Xie, Xuyuan Zhou, Bin Jin, Hong Yi Jiang

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  9. The cluster decomposition of the configurational energy of multicomponent alloys

    npj Computational Materials · 2024-07-19

    Luis Barroso-Luque, Gerbrand Ceder

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  10. Construction and Sampling of Alloy Cluster Expansions—A Tutorial

    PRX Energy · 2024-10-17

    Pernilla Ekborg-Tanner, Petter Rosander, Erik Fransson, Paul Erhart

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  11. A Stretchable, Attachable, and Transparent Polyionic Ecological Skin for Robust Self‐Powered Interactive Sensing

    Interdisciplinary materials · 2024-11-29

    Zhiqing Bai, Yunlong Xu, Yuan Fan, Qichong Zhang

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  12. Accelerating the identification of stable configurations in mixed-anion perovskite materials

    Computational Materials Science · 2024-12-02

    Chunwei Zhu, Xiaotong Yan, Yu-Jie Cen, Changchun He, Yu‐Jun Zhao, Xiao‐Bao Yang

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  13. Exploring the thermodynamics of disordered materials with quantum computing

    Science Advances · 2025-06-06

    Bruno Camino, John Buckeridge, Nicholas Chancellor, C. Richard A. Catlow, Anna Maria Ferrari, Paul A. Warburton, Alexey A. Sokol, Scott M. Woodley

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  14. Theoretical study of configurationally disordered bimetallic surfaces based on machine learning force field aided cluster expansion approach

    Chinese Journal of Chemical Physics · 2025-08-01

    Xu-Yuan Zhou, Junzhong Xie, Hong Yi Jiang

    Read original paper ↗ ·
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