MOLECULAR DYNAMICS SIMULATIONS OF COMPRESSED LIQUID HYDROGEN

摘要

Molecular dynamics simulations have been performed for highly compressed fluid hydrogen in the density and temperature regime of recent shock-compression experiments. Both density functional and tight-binding electronic structure techniques have been used to describe interatomic forces. A new tight-binding model of hydrogen has been developed with a single s orbital on each atom that reproduces properties of the dimer, of various crystalline structures, and of the fluid. The simulations give pressures and electrical conductivities in general agreement with the measured values. The pressures are also compared with recent quantum Monte Carlo results.