Authors
Mohan Chen, Hsin-Yu Ko, Richard C Remsing, Marcos F Calegari Andrade, Biswajit Santra, Zhaoru Sun, Annabella Selloni, Roberto Car, Michael L Klein, John P Perdew, Xifan Wu
Publication date
2017/10/10
Journal
Proceedings of the National Academy of Sciences
Volume
114
Issue
41
Pages
10846-10851
Publisher
National Academy of Sciences
Description
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.
Total citations
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Scholar articles
M Chen, HY Ko, RC Remsing, MF Calegari Andrade… - Proceedings of the National Academy of Sciences, 2017