Ab initio theory and modeling of water.

@article{Chen2017AbIT,
  title={Ab initio theory and modeling of water.},
  author={Mohan Chen and Hsin-Yu Ko and Richard C Remsing and Marcos F Calegari Andrade and Biswajit Santra and Zhaoru Sun and Annabella Selloni and Roberto Car and Michael L. Klein and John P Perdew and Xifan Wu},
  journal={Proceedings of the National Academy of Sciences of the United States of America},
  year={2017},
  volume={114 41},
  pages={
          10846-10851
        }
}
  • Mohan Chen, Hsin-Yu Ko, +8 authors Xifan Wu
  • Published in
    Proceedings of the National…
    2017
  • Materials Science, Chemistry, Physics, Medicine
  • Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately normed (SCAN) density functional, provides such a description of water. SCAN accurately describes the balance among covalent bonds, hydrogen bonds, and van der Waals interactions that dictates the structure and dynamics of liquid water. Notably, SCAN… CONTINUE READING

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    VIEW 3 EXCERPTS
    CITES BACKGROUND
    HIGHLY INFLUENCED

    References

    Publications referenced by this paper.
    SHOWING 1-10 OF 80 REFERENCES

    Nuclear quantum effects in water.

    VIEW 7 EXCERPTS

    THE INHOMOGENEOUS ELECTRON GAS.

    VIEW 9 EXCERPTS
    HIGHLY INFLUENTIAL

    Ab initio Electronic Structure of Liquid Water.

    VIEW 4 EXCERPTS
    HIGHLY INFLUENTIAL

    Zunger A (1981) Self-interaction correction to density-functional approximations for many-electron systems

    • JP Perdew
    • Phys. Rev. B
    • 1981
    VIEW 4 EXCERPTS
    HIGHLY INFLUENTIAL

    Ab initio electronic structure of liquid water . Phys . Rev . Lett

    • M Sharma, R Resta, R Car
    • 2016

    Perspective: How good is DFT for water?