Abstract
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.
- Received 8 August 1994
DOI:https://doi.org/10.1103/PhysRevB.51.872
©1995 American Physical Society