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Ab initio Gibbs ensemble Monte Carlo simulations of the liquid–vapor equilibrium and the critical point of sodium

Abstract : We extend the application of the ab initio Gibbs ensemble method to the metallic system by including the contribution of excited electronic states.
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https://hal.archives-ouvertes.fr/hal-03408276
Contributor : Razvan Caracas Connect in order to contact the contributor
Submitted on : Friday, October 29, 2021 - 8:38:31 AM
Last modification on : Saturday, October 30, 2021 - 3:58:09 AM

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Zhi Li, Christophe Winisdoerffer, François Soubiran, Razvan Caracas. Ab initio Gibbs ensemble Monte Carlo simulations of the liquid–vapor equilibrium and the critical point of sodium. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2021, 23 (1), pp.311-319. ⟨10.1039/d0cp04158k⟩. ⟨hal-03408276⟩

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