Bjc. Cabral et Jl. Martins, FIRST PRINCIPLES MOLECULAR-DYNAMICS SIMULATION OF LIQUID RUBIDIUM, Journal of molecular structure. Theochem, 330, 1995, pp. 273-277
We present a first principles molecular dynamics simulation of liquid
rubidium. The atomic forces are obtained from a quantum mechanical cal
culation of its electronic structure within the local density approxim
ation of the density functional formalism and using the pseudopotentia
l plane-wave method. We compare our results with the structure and dyn
amics predicted by classical molecular dynamics simulations.