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Issue 5, 2017
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Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

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Abstract

We have used ab initio molecular dynamics (AIMD) to characterize water properties using two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M-rV, and compared their performance against a standard GGA corrected for dispersion, revPBE-D3, at ambient conditions (298 K, and 1 g cm−3 or 1 atm). Simulations of the equilibrium density, radial distribution functions, self-diffusivity, the infrared spectrum, liquid dipole moments, and characterizations of the hydrogen bond network show that all three functionals have overcome the problem of the early AIMD simulations that erroneously found ambient water to be highly structured, but they differ substantially among themselves in agreement with experiment on this range of water properties. We show directly using water cluster data up through the pentamer that revPBE-D3 benefits from a cancellation of its intrinsic functional error by running classical trajectories, whereas the meta-GGA functionals are demonstrably more accurate and would require the simulation of nuclear quantum effects to realize better agreement with all cluster and condensed phase properties.

Graphical abstract: Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

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Publication details

The article was received on 22 Oct 2016, accepted on 24 Feb 2017 and first published on 27 Feb 2017


Article type: Edge Article
DOI: 10.1039/C6SC04711D
Citation: Chem. Sci., 2017,8, 3554-3565
  • Open access: Creative Commons BY license
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    Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

    L. Ruiz Pestana, N. Mardirossian, M. Head-Gordon and T. Head-Gordon, Chem. Sci., 2017, 8, 3554
    DOI: 10.1039/C6SC04711D

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