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Chen M , Ko HY , Remsing RC , Calegari Andrade MF , Santra B , Sun Z , Selloni A , Car R , Klein ML , Perdew JP , Wu X
Ab initio theory and modeling of water
Proc Natl Acad Sci U S A. 2017 Oct 10;114(41) :10846-10851
PMID: 28973868    PMCID: PMC5642722   
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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.
1091-6490 Chen, Mohan Ko, Hsin-Yu Remsing, Richard C Calegari Andrade, Marcos F Santra, Biswajit Sun, Zhaoru Selloni, Annabella Car, Roberto Klein, Michael L Perdew, John P Wu, Xifan Journal Article United States Proc Natl Acad Sci U S A. 2017 Oct 10;114(41):10846-10851. doi: 10.1073/pnas.1712499114. Epub 2017 Sep 25.