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    Efficient ab initio calculation of electronic stopping in disordered systems via geometry pre-sampling: Application to liquid water

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    Authors
    Gu, B.
    Cunningham, B.
    Muñoz Santiburcio, D.
    Da Pieve, F.
    Artacho, E.
    Kohanoff, J.
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    Discipline
    Physical sciences
    Audience
    Scientific
    Date
    2020
    Metadata
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    Description
    We present an accurate and efficient real-space formulation of the Hellmann–Feynman stress tensor for O(N) Kohn–Sham density functional theory (DFT). While applicable at any temperature, the formulation is most efficient at high temperature where the Fermi–Dirac distribution becomes smoother and the density matrix becomes correspondingly more localized. We first rewrite the orbital-dependent stress tensor for real-space DFT in terms of the density matrix, thereby making it amenable to O(N) methods. We then describe its evaluation within the O(N) infinite-cell Clenshaw–Curtis Spectral Quadrature (SQ) method, a technique that is applicable to metallic and insulating systems, is highly parallelizable, becomes increasingly efficient with increasing temperature, and provides results corresponding to the infinite crystal without the need of Brillouin zone integration. We demonstrate systematic convergence of the resulting formulation with respect to SQ parameters to exact diagonalization results and show convergence with respect to mesh size to the established plane wave results. We employ the new formulation to compute the viscosity of hydrogen at 106 K from Kohn–Sham quantum molecular dynamics, where we find agreement with previous more approximate orbital-free density functional methods.
    Citation
    Gu, B.; Cunningham, B.; Muñoz Santiburcio, D.; Da Pieve, F.; Artacho, E.; Kohanoff, J. (2020). Efficient ab initio calculation of electronic stopping in disordered systems via geometry pre-sampling: Application to liquid water. , Journal of Chemical Physics, Vol. 153, Issue 3, A034113, DOI: 10.1063/5.0014276.
    Identifiers
    uri: https://orfeo.belnet.be/handle/internal/7571
    doi: http://dx.doi.org/10.1063/5.0014276
    Type
    Article
    Peer-Review
    Yes
    Language
    eng
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