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

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چکیده

We extend the application of ab initio Gibbs ensemble method to metallic system by including contribution excited electronic states.

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ژورنال

عنوان ژورنال: Physical Chemistry Chemical Physics

سال: 2021

ISSN: ['1463-9076', '1463-9084']

DOI: https://doi.org/10.1039/d0cp04158k