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Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.5023611· OSTI ID:1470566
 [1];  [1];  [1];  [2];  [3];  [1];  [4]
  1. Temple Univ., Philadelphia, PA (United States). Dept. of Physics
  2. Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA
  3. Princeton Univ., NJ (United States). Dept. of Chemistry
  4. Temple Univ., Philadelphia, PA (United States). Dept. of Physics, and Inst. for Computational Molecular Science
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We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the strongly constrained and appropriately normed (SCAN) meta-generalized-gradient approximation (GGA) functional approximation and carry out systematic comparisons with the results obtained from the GGA-level Perdew-Burke-Ernzerhof (PBE) functional and Tkatchenko-Scheffler van der Waals (vdW) dispersion correction inclusive PBE functional. We analyze various properties of liquid water including radial distribution functions, oxygen-oxygen-oxygen triplet angular distribution, tetrahedrality, hydrogen bonds, diffusion coefficients, ring statistics, density of states, band gaps, and dipole moments. We find that the SCAN functional is generally more accurate than the other two functionals for liquid water by not only capturing the intermediate-range vdW interactions but also mitigating the overly strong hydrogen bonds prescribed in PBE simulations. We also compare the results of SCAN-based AIMD simulations in the canonical and isothermal-isobaric ensembles. Our results suggest that SCAN provides a reliable description for most structural, electronic, and dynamical properties in liquid water.

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF); American Chemical Society (ACS)
Grant/Contract Number:
SC0012575; AC02-05CH11231
OSTI ID:
1470566
Alternate ID(s):
OSTI ID: 1435002
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 16 Vol. 148; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments journal May 2019
Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder journal January 2020
Similarities and differences between potassium and ammonium ions in liquid water: a first-principles study journal January 2020
Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional journal October 2019
Network topology of deeply supercooled water journal August 2019
Isotope effects in liquid water via deep potential molecular dynamics journal October 2019
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies journal August 2018
Isotope Effects in Liquid Water via Deep Potential Molecular Dynamics text January 2019
Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder text January 2020
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies text January 2018
Network topology of deeply supercooled water text January 2019
Network topology of deeply supercooled water text January 2019

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