Local structure analysis in ab initio liquid water

@article{Santra2015LocalSA,
  title={Local structure analysis in ab initio liquid water},
  author={Biswajit Santra and Robert A. Distasio and Fausto Martelli and Roberto Car},
  journal={Molecular Physics},
  year={2015},
  volume={113},
  pages={2829 - 2841}
}
Within the framework of density functional theory, the inclusion of exact exchange and non-local van der Waals/dispersion (vdW) interactions is crucial for predicting a microscopic structure of ambient liquid water that quantitatively agrees with experiment. In this work, we have used the local structure index (LSI) order parameter to analyse the local structure in such highly accurate ab initio liquid water. At ambient conditions, the LSI probability distribution, P(I ), was unimodal with most… 
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The stability of the proposed dodecahedral template structures is investigated in MD simulations by seeding the starting structure, and remnants found to persist on an ∼30 ps time scale, and the possible significance of such seeds in simulations is discussed.

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The hypothesis that liquid water can separate into two phases in the supercooled state has been supported by recent experimental and theoretical studies. However, whether such structural…

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The authors' simulations test the compatibility of quantum-mechanical methods with molecular-mechnical water models and solute Lennard–Jones parameters, and strategies to improve the convergence and efficiency of multi-scale free energy simulations by automatically adapting the molecular- mechanics force field to the target quantum method are discussed.

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Water has anomalous thermodynamic and kinetic properties distinct from ordinary liquids. The famous examples are the density maximum at 4 °C and the viscosity decrease upon pressurization. The…
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