Abstract:<div>The normal boiling point (NBP) is a fundamental property of liquids and marks the intersection of the Gibb’s free energies of the liquid and the gas phase at ambient pressure. In this work, we present the first comprehensive demonstration of an approach to calculate the boiling point of atomic liquids from first-principles molecular-dynamics simulations. To this end, we combine thermodynamic integration (TDI) and perturbation theory (TPT) with a density-functional theory (DFT) Hamiltonian to delive… Show more
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