Phys. Rev. B 50, 9118–9124 (1994)Tight-binding models for hot dense hydrogenReceived 19 April 1994; published in the issue dated 1 October 1994 In order to understand the structure and dynamics of hot dense hydrogen, a tight-binding model for hydrogen is developed by fitting the energies of the hydrogen molecule and various crystal structures of solid hydrogen. Pair correlation functions and self-diffusion coefficients obtained from tight-binding molecular-dynamics simulations on relatively large systems for long time scales compare very well with density-functional molecular-dynamics results at various densities (0.1–3 g cm-3) and temperatures (0.1–5 eV). © 1994 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.50.9118
DOI:
10.1103/PhysRevB.50.9118
PACS:
61.20.Ja, 71.45.Nt
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