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    Ab initio theory and modeling of water

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    Genre
    Journal Article
    Date
    2017-10-10
    Author
    Chen, M
    Ko, HY
    Remsing, RC
    Calegari Andrade, MF
    Santra, B
    Sun, Z
    Selloni, A
    Car, R
    Klein, ML
    Perdew, JP
    Wu, X
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    Subject
    water
    ab initio theory
    hydrogen bonding
    density functional theory
    molecular dynamics
    Permanent link to this record
    http://hdl.handle.net/20.500.12613/5674
    
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    DOI
    10.1073/pnas.1712499114
    Abstract
    © 2017, National Academy of Sciences. All rights reserved. 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 captures the density difference between water and ice Ih at ambient conditions, as well as many important structural, electronic, and dynamic properties of liquid water. These successful predictions of the versatile SCAN functional open the gates to study complex processes in aqueous phase chemistry and the interactions of water with other materials in an efficient, accurate, and predictive, ab initio manner.
    Citation to related work
    Proceedings of the National Academy of Sciences
    Has part
    Proceedings of the National Academy of Sciences of the United States of America
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    ae974a485f413a2113503eed53cd6c53
    http://dx.doi.org/10.34944/dspace/5656
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