# 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…

## 92 Citations

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- 2018

The SCAN functional is generally more accurate than the other two functionals for liquid water by not only capturing the intermediate-range vdW interactions but also mitigating the overly strong hydrogen bonds prescribed in PBE simulations.

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- PhysicsThe journal of physical chemistry. B
- 2016

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- PhysicsPhysical review. E
- 2019

Molecular dynamics simulations for two water models are employed at the liquid and supercooled regimes combined with the inherent dynamics approach in order to both rationalize the detailed structural and topological information that these indicators provide and to advance in the understanding of the high-density state.

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- PhysicsThe Journal of chemical physics
- 2019

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.

### Correlated Local Fluctuations in the Hydrogen Bond Network of Liquid Water.

- PhysicsJournal of the American Chemical Society
- 2022

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### Unravelling the contribution of local structures to the anomalies of water: The synergistic action of several factors.

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The results reveal and rationalize the complex microscopic origin of water's anomalies as the cooperative effect of several factors acting synergistically and beyond implications for water, the findings may be extended to other materials displaying anomalous behaviours.

### A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes

- ChemistryMolecules
- 2018

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.

### A Unified Description of the Liquid Structure, Static and Dynamic Anomalies, and Criticality of TIP4P/2005 Water by a Hierarchical Two-State Model.

- ChemistryThe journal of physical chemistry. B
- 2023

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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