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We perform ab initio molecular dynamics (AIMD) simulation of liquid water inthe canonical ensemble at ambient conditions using the SCAN meta-GGA functionalapproximation, and carry out systematic comparisons with the results obtainedfrom the GGA-level PBE functional, and Tkatchenko-Scheffler van der Waals (vdW)dispersion correction inclusive PBE functional. We analyze various propertiesof liquid water including radial distribution functions, oxygen-oxygen-oxygentriplet angular distribution, tetrahedrality, hydrogen bonds, diffusioncoefficients, ring statistics, density of states, band gaps, and dipolemoments. We find that the SCAN functional is generally more accurate than theother two functionals for liquid water by not only capturing theintermediate-range vdW interactions but also mitigating the overly stronghydrogen bonds prescribed in PBE simulations. We also compare the results ofSCAN-based AIMD simulations in the canonical and isothermal-isobaric ensembles.Our results suggest that SCAN provides a reliable description for moststructural, electronic, and dynamical properties in liquid water.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Structural, Electronic, and Dynamical Properties of Liquid Water by ab  initio Molecular Dynamics based on SCAN Functional within the Canonical  Ensemble