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Equation of state of water based on the SCAN meta-GGA density functional

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Abstract

Based on the newly developed SCAN meta-GGA and the widely used PBE-GGA functionals, ab initio molecular dynamics are performed on water. It is proved that, although the SCAN meta-GGA is not as good as the TIP4P/2005 model potential in describing the equation of state of water, it is much better than the PBE-GGA, the ST2 model potential, and ab initio trained neural network potentials. Moreover, the SCAN meta-GGA predicts a first-order liquid–liquid transition from high- to low-density water at negative pressure, in which the structures are qualitatively consistent with experimental observations, and the spinodal point of high-density water is very close to Speedy's stability limit line.

Graphical abstract: Equation of state of water based on the SCAN meta-GGA density functional

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Article information


Submitted
25 Nov 2019
Accepted
03 Feb 2020
First published
03 Feb 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

Equation of state of water based on the SCAN meta-GGA density functional

G. Zhao, S. Shi, H. Xie, Q. Xu, M. Ding, X. Zhao, J. Yan and D. Wang, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/C9CP06362E

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