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A Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Hydrogen under Extreme Thermodynamic Conditions

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    A Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Hydrogen under Extreme Thermodynamic Conditions
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    † Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States
    ‡ Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States
    § University of Ontario Institute of Technology, Oshawa, Ontario, Canada L1H7K4
    ∥ Department of Chemistry, University of Wisconsin-Madison, Madison, Wisconsin 53706, United States
    *E-mail: [email protected]
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2014, 118, 29, 5520–5528
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    https://doi.org/10.1021/jp5036713
    Published June 24, 2014
    Copyright © 2014 American Chemical Society
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    Abstract

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    We present a new DFTB-p3b density functional tight binding model for hydrogen at extremely high pressures and temperatures, which includes a polarizable basis set (p) and a three-body environmentally dependent repulsive potential (3b). We find that use of an extended basis set is necessary under dissociated liquid conditions to account for the substantial p-orbital character of the electronic states around the Fermi energy. The repulsive energy is determined through comparison to cold curve pressures computed from density functional theory (DFT) for the hexagonal close-packed solid, as well as pressures from thermally equilibrated DFT-MD simulations of the liquid phase. In particular, we observe improved agreement in our DFTB-p3b model with previous theoretical and experimental results for the shock Hugoniot of hydrogen up to 100 GPa and 25000 K, compared to a standard DFTB model using pairwise interactions and an s-orbital basis set, only. The DFTB-p3b approach discussed here provides a general method to extend the DFTB method for a wide variety of materials over a significantly larger range of thermodynamic conditions than previously possible.

    Copyright © 2014 American Chemical Society

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    This article is cited by 20 publications.

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    3. L. S. R. Cavalcante, Luke L. Daemen, Nir Goldman, Adam J. Moulé. Davis Computational Spectroscopy Workflow—From Structure to Spectra. Journal of Chemical Information and Modeling 2021, 61 (9) , 4486-4496. https://doi.org/10.1021/acs.jcim.1c00688
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    14. M. J. Cawkwell, R. Perriot. Transferable density functional tight binding for carbon, hydrogen, nitrogen, and oxygen: Application to shock compression. The Journal of Chemical Physics 2019, 150 (2) https://doi.org/10.1063/1.5063385
    15. 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
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2014, 118, 29, 5520–5528
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp5036713
    Published June 24, 2014
    Copyright © 2014 American Chemical Society
    Request reuse permissions

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