First-principles molecular dynamics of liquid cesium and rubidium
- 1 January 1995
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 51 (2) , 872-877
- https://doi.org/10.1103/physrevb.51.872
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.This publication has 45 references indexed in Scilit:
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