Journal
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Volume 114, Issue 41, Pages 10846-10851Publisher
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1712499114
Keywords
water; ab initio theory; hydrogen bonding; density functional theory; molecular dynamics
Categories
Funding
- US Department of Energy (DOE) [DE-SC0008726]
- Office of Science of the US DOE [DE-AC02-05CH11231]
- Center for the Computational Design of Functional Layered Materials, an Energy Frontier Research Center - US DOE, Office of Science, Basic Energy Sciences [DE-SC0012575]
- CNPq-Brazil
- National Science Foundation (NSF), DMR [DMR-1552287]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1552287] Funding Source: National Science Foundation
- U.S. Department of Energy (DOE) [DE-SC0008726] Funding Source: U.S. Department of Energy (DOE)
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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.
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