First-principles molecular dynamics of liquid cesium and rubidium

We simulate several states of liquid cesium and rubidium with first-principles molecular dynamics. The Hellmann-Feynman atomic forces are obtained from a quantum-mechanical calculation of its electronic structure based on the local-density approximation of the density-functional formalism and using the pseudopotential plane-wave method. We compare our results with experimental data and other theoretical predictions for the structure and dynamics of liquid cesium and rubidium. We find a good agreement between our first-principles results, other theoretical predictions, and experiment.