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Issue 8, 2020
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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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Supplementary files

Article information


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

Phys. Chem. Chem. Phys., 2020,22, 4626-4631
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, 22, 4626
DOI: 10.1039/C9CP06362E

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