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Reply to: On the liquid–liquid phase transition of dense hydrogen

Nature volume 600, pages E15–E16 (2021)Cite this article

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The Original Article was published on 15 December 2021

replying to V. V. Karasiev et al. Nature https://doi.org/10.1038/s41586-021-04078-x (2021)

High-pressure hydrogen undergoes a liquid–liquid transition (LLT) from a molecular fluid to an atomic fluid. The nature and the thermodynamic conditions of this LLT have been intensely debated, partly because molecular dynamics (MD) based on electronic structure methods such as density functional theory (DFT) are severely restricted in system size and simulation time, and partly because solidification can lead to signals similar to an LLT and obfuscate interpretation.

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Fig. 1: A comparison of the potential energies and pressures predicted by the MLP and ref. 8 using PBE DFT.

Data availability

The data behind ref. 1 can be found at GitHub (https://github.com/BingqingCheng/MLP-highP-H).

References

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Acknowledgements

We thank G. Ackland, H. Geng and R. Redmer, who shared their ab initio MD trajectories for us to benchmark the MLP during the review process of our original paper.

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Authors and Affiliations

  1. Department of Computer Science and Technology, University of Cambridge, Cambridge, UK

    Bingqing Cheng

  2. IBM Quantum, IBM Research – Zurich, Ruschlikon, Switzerland

    Guglielmo Mazzola

  3. Department of Materials Science & Metallurgy, University of Cambridge, Cambridge, UK

    Chris J. Pickard

  4. Laboratory of Computational Science and Modeling, Institute of Materials, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

    Michele Ceriotti

Authors
  1. Bingqing Cheng
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  2. Guglielmo Mazzola
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  3. Chris J. Pickard
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  4. Michele Ceriotti
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Contributions

B.C., G.M., C.J.P. and M.C. performed research and wrote the paper.

Corresponding author

Correspondence to Bingqing Cheng.

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Cheng, B., Mazzola, G., Pickard, C.J. et al. Reply to: On the liquid–liquid phase transition of dense hydrogen. Nature 600, E15–E16 (2021). https://doi.org/10.1038/s41586-021-04079-w

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