QUANTUM MOLECULAR-DYNAMICS SIMULATIONS OF HOT, DENSE HYDROGEN

Quantum molecular dynamics simulations of pure samples and of mixtures of isotopic hydrogenic species (Ii, D, T) yield important structural, dynamical, and electronic properties that characterize matter at high compressions (rho greater than or equal to 0.25 g/cm(3)) and moderate temperatures (3000-60 000 K). Quantum mechanical treatments of the el ectrons, contained in periodically replicated reference cells of N-a a toms, by density functional and tight-binding methods determine the fo rce on the nuclei and the electronic structure of the medium. The nucl ei move according to the classical equations of motion in response to this quantal force. In addition, pair potentials based on Thomas-Fermi models (Moliere) extend both the temperature and density range of the more sophisticated models. Comparisons of the models are presented to gether with a comprehensive description of the techniques. Examples ov er a broad temperature and density range illustrate the basic physics for a hot, dense hydrogen medium.