MOLECULAR-DYNAMICS SIMULATIONS OF HOT, DENSE HYDROGEN

Quantum mechanical molecular dynamics simulations have been performed in order to understand the structure and dynamics of hot, dense hydrogen. Both density functional and tight-binding methods were employed to represent the interatomic forces. Pair-correlation functions and self-diffusion coefficients are compared with other models over a range of temperatures (1-5 eV) and densities (0.1-3 g/cm3). We find that quantum mechanical many-body interactions are crucial to modeling this regime. In addition, we examine transient phenomena and find evidence for short-lived complexes even at high temperatures.