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Ab initio theory and modeling of water

Author(s): Chen, Mohan; Ko, Hsin-Yu; Remsing, Richard C.; Calegari Andrade, Marcos F.; Santra, Biswajit; et al

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Abstract: Water is vital to our everyday life, but its structure at a molecular level is still not fully understood from either experiment or theory. The latter is hampered by our inability to construct a purely predictive, first principles model. The difficulty in modeling water lies in capturing the delicate interplay among the many strong and weak forces that govern its behavior and phase diagram. Herein, 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. SCAN (strongly constrained and appropriately normed)-based approaches, which describe diverse types of bonds in materials on an equal, accurate footing, will likely enable efficient and reliable modeling of aqueous phase chemistry., 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.
Publication Date: 10-Oct-2017
Citation: Chen, M., Ko, H., Remsing, R.C., Calegari Andrade, M.F., Santra, B., Sun, Z., Selloni, A., Car, R., Klein, M.L., Perdew, J.P., Wu, X. (2017). Ab initio theory and modeling of water. Proceedings of the National Academy of Sciences of the United States of America, 114 (41), 10846 - 10851. doi:10.1073/pnas.1712499114
DOI: doi:10.1073/pnas.1712499114
ISSN: 0027-8424
Pages: 114.41: 10846 - 10851
Type of Material: Journal Article
Journal/Proceeding Title: Proceedings of the National Academy of Sciences of the United States of America
Version: Final published version. Article is made available in OAR by the publisher's permission or policy.
Notes: First published September 25, 2017.

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