Liquid-liquid transition in water from first principles

Abstract

A longstanding question in water research is the possibility that supercooled liquid water can undergo a liquid-liquid phase transition (LLT) into high- and low-density liquids. We used several complementary molecular simulation techniques to evaluate the possibility of an LLT in an ab initio neural network model of water trained on density functional theory calculations with the SCAN exchange correlation functional. We conclusively show the existence of a first-order LLT and an associated critical point in the SCAN description of water, representing the first definitive computational evidence for an LLT in water from first principles.

14 pages, 3 figures. Supplemental material contains 11 pages, 8 figures

References in corpus (7)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Machine learning for molecular simulation
• Libxc: a library of exchange and correlation functionals for density functional theory
• Ab initio theory and modeling of water
• Deep Potentials for Materials Science
• Homogeneous ice nucleation in an ab initio machine learning model of water

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