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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39 Citations
Background Citations
4
Methods Citations
3

39 Citations

Modeling Liquid Water by Climbing up Jacob's Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials.

This work builds a more accurate model on the fourth rung of Jacob's ladder with the hybrid functional, SCAN0, to model the properties of water and applies the GW approximation within many-body perturbation theory to calculate the quasiparticle density of states and bandgap of water.

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.

Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning Potentials

We report the implementation of a multi-CPU and multi-GPU massively parallel platform dedi-cated to the explicit inclusion of nuclear quantum effects (NQEs) in the Tinker-HP molecular dynamics (MD)…

Pushing the Limit of Molecular Dynamics with Ab Initio Accuracy to 100 Million Atoms with Machine Learning

  • Weile JiaHan Wang Linfeng Zhang
  • Computer Science
    SC20: International Conference for High Performance Computing, Networking, Storage and Analysis
  • 2020
A machine learningbased simulation protocol (Deep Potential Molecular Dynamics), while retaining ab initio accuracy, can simulate more than 1 nanosecond-long trajectory of over 100 million atoms per day, using a highly optimized code (GPU DeePMD-kit) on the Summit supercomputer.

DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials

This work demonstrates that the issue of generating a sufficient amount of data for training an ML potential can be largely alleviated with Deep Kohn-Sham (DeePKS), an ML-based DFT model, which employs a computationally efficient neural network-based functional model to construct a correction term added upon a cheap DFT models.

86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy

Phase Diagram of a Deep Potential Water Model.

A model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50 GPa, excluding the vapor stability region is constructed.

Isotope effects in x-ray absorption spectra of liquid water

The isotope effects in x-ray absorption spectra of liquid water are studied by a many-body approach within electron-hole excitation theory. The molecular structures of both light and heavy water are…

Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water

Importance of nuclear quantum effects on the hydration of chloride ion

Path-integral ab initio molecular dynamics (PI-AIMD) calculations have been employed to probe the nature of chloride ion solvation in aqueous solution. Nuclear quantum effects (NQEs) are shown to…

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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