Vapor – liquid equilibria of water from first principles : comparison of density functionals and basis sets

Abstract

Gibbs ensemble Monte Carlo simulations were run with an efficient mixed-basis electronic structure method to explore the phase equilibria of water from first principles using Kohn–Sham density functional theory. The Perdew–Burke–Ernzerhof exchange/ correlation density functional gives a higher critical temperature (700K) and boiling point (480K) than… (More)

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