Isotope effects in liquid water via deep potential molecular dynamics

@article{Ko2019IsotopeEI,
  title={Isotope effects in liquid water via deep potential molecular dynamics},
  author={Hsin-Yu Ko and Linfeng Zhang and Biswajit Santra and Han Wang and Weinan E and Robert A. DiStasio Jr. and Roberto Car},
  journal={Molecular Physics},
  year={2019},
  volume={117},
  pages={3269 - 3281}
}
A comprehensive microscopic understanding of ambient liquid water is a major challenge for ab initio simulations as it simultaneously requires an accurate quantum mechanical description of the underlying potential energy surface (PES) as well as extensive sampling of configuration space. Due to the presence of light atoms (e.g. or ), nuclear quantum fluctuations lead to observable changes in the structural properties of liquid water (e.g. isotope effects), and therefore provide yet another… 

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References

SHOWING 1-10 OF 105 REFERENCES

Ab initio thermodynamics of liquid and solid water

It is shown that nuclear-quantum effects contribute a crucial 0.2 meV/H2O to the stability of ice Ih, making it more stable than ice Ic, and the ab initio description leads to structural properties in excellent agreement with experiments and reliable estimates of the melting points of light and heavy water.

An accurate and simple quantum model for liquid water.

The present results suggest that the inclusion of nuclear quantum effects into an empirical model for water enhances the ability of such model to faithfully represent experimental data, presumably through an increased ability of the model itself to capture realistic physical effects.

Ab initio theory and modeling of water

Molecular simulations with a recently proposed nonempirical quantum mechanical approach (the SCAN density functional) yield an excellent description of the structural, electronic, and dynamic properties of liquid water.

Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics

We introduce a scheme for molecular simulations, the deep potential molecular dynamics (DPMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep

Competing quantum effects in the dynamics of a flexible water model.

A new simple point charge model for liquid water, q-TIP4P/F, is introduced, in which the O-H stretches are described by Morse-type functions, and it is found that quantum mechanical fluctuations increase the rates of translational diffusion and orientational relaxation in the model by a factor of around 1.15.

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water.

This work found that the collective inclusion of Exx and vdW as resulting from a large-scale AIMD simulation of (H2O)128 significantly softens the structure of ambient liquid water and yields an oxygen-oxygen structure factor, SOO(Q), and corresponding oxygen- oxygengen radial distribution function, gOO(r), that are now in quantitative agreement with the best available experimental data.

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics I: Theory, Algorithm, and Performance.

This work describes a linear-scaling approach that utilizes a local representation of the occupied orbitals to exploit the sparsity in the real-space evaluation of the quantum mechanical exchange interaction in finite-gap systems and provides a comprehensive description of the exx algorithm implemented in the open-source Quantum ESPRESSO program.

Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble.

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.

Local structure analysis in ab initio liquid water

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

Quantum effects in liquid water: Path-integral simulations of a flexible and polarizable ab initio model

We examine quantum effects in liquid water at ambient conditions by performing path-integral molecular dynamics simulations of a flexible, polarizable water model that was parameterized from ab
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