TIGHT-BINDING MODELS FOR HOT DENSE HYDROGEN

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).