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Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic Conditions

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Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States
*N. Goldman. E-mail: [email protected]. Phone: +1-925-422-3994.
Cite this: J. Chem. Theory Comput. 2017, 13, 1, 135–146
Publication Date (Web):December 8, 2016
https://doi.org/10.1021/acs.jctc.6b00707
Copyright © 2016 American Chemical Society
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    Abstract

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    We present a method for the creation of classical force fields for water under dissociative thermodynamic conditions by force matching to molecular dynamics trajectories from Kohn–Sham density functional theory (DFT). We apply our method to liquid water under dissociative conditions, where molecular lifetimes are less than 1 ps, and superionic water, where hydrogen ions diffuse at liquid-like rates through an oxygen lattice. We find that, in general, our new models are capable of accurately reproducing the structural and dynamic properties computed from DFT, as well as the molecular concentrations and lifetimes. Overall, our force-matching approach presents a relatively simple way to create classical reactive force fields for a single thermodynamic state point that largely retains the accuracy of DFT while having the potential to access experimental time and length scales.

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    Cited By

    This article is cited by 23 publications.

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    12. Rebecca K. Lindsey, Laurence E. Fried, and Nir Goldman . ChIMES: A Force Matched Potential with Explicit Three-Body Interactions for Molten Carbon. Journal of Chemical Theory and Computation 2017, 13 (12) , 6222-6229. https://doi.org/10.1021/acs.jctc.7b00867
    13. Nir Goldman, Laurence E. Fried, Rebecca K. Lindsey, C. Huy Pham, R. Dettori. Enhancing the accuracy of density functional tight binding models through ChIMES many-body interaction potentials. The Journal of Chemical Physics 2023, 158 (14) https://doi.org/10.1063/5.0141616
    14. Rebecca K. Lindsey, Cong Huy Pham, Nir Goldman, Sorin Bastea, Laurence E. Fried. Machine‐Learning a Solution for Reactive Atomistic Simulations of Energetic Materials. Propellants, Explosives, Pyrotechnics 2022, 47 (8) https://doi.org/10.1002/prep.202200001
    15. Caitlin G. Bresnahan, Glen R. Jenness, Revati Kumar, Manoj K. Shukla. Introductory Roadmap to Current Reactive Force-Field Methodologies. 2022, 1-29. https://doi.org/10.1007/978-3-030-83244-5_1
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    18. Rebecca K. Lindsey, Nir Goldman, Laurence E. Fried, Sorin Bastea. Many-body reactive force field development for carbon condensation in C/O systems under extreme conditions. The Journal of Chemical Physics 2020, 153 (5) https://doi.org/10.1063/5.0012840
    19. Thomas Dufils, Nicolas Sator, Bertrand Guillot. A comprehensive molecular dynamics simulation study of hydrous magmatic liquids. Chemical Geology 2020, 533 , 119300. https://doi.org/10.1016/j.chemgeo.2019.119300
    20. Rebecca K. Lindsey, Matthew P. Kroonblawd, Laurence E. Fried, Nir Goldman. Force Matching Approaches to Extend Density Functional Theory to Large Time and Length Scales. 2019, 71-93. https://doi.org/10.1007/978-3-030-05600-1_4
    21. Amit Samanta. Representing local atomic environment using descriptors based on local correlations. The Journal of Chemical Physics 2018, 149 (24) https://doi.org/10.1063/1.5055772
    22. Taisuke Ozaki, Masahiro Fukuda, Gengping Jiang. Efficient O( N ) divide-conquer method with localized single-particle natural orbitals. Physical Review B 2018, 98 (24) https://doi.org/10.1103/PhysRevB.98.245137
    23. Wahyu Setyawan, Ning Gao, Richard J. Kurtz. A tungsten-rhenium interatomic potential for point defect studies. Journal of Applied Physics 2018, 123 (20) https://doi.org/10.1063/1.5030113
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