Ab initiocalculation of density dependence of liquid-Na properties
- 1 May 1992
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 45 (17), 9663-9666
- https://doi.org/10.1103/physrevb.45.9663
Abstract
We have performed ab initio quantum-mechanical calculations of the Hellmann-Feynman forces in liquid Na, which were used in a molecular-dynamics simulation without recourse to Car-Parrinello methods. The diffusion coefficient (D) and pressure (P) were obtained as a function of the temperature (T) and volume (V). Three simple formulas relating D to T, D to V, and P to V were found to be obeyed.Keywords
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