Phys. Rev. B 51, 872–877 (1995)First-principles molecular dynamics of liquid cesium and rubidiumReceived 8 August 1994; published in the issue dated 1 January 1995 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. © 1995 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.51.872
DOI:
10.1103/PhysRevB.51.872
PACS:
61.25.Mv, 61.20.Ja, 66.10.Cb
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