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Title: First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional

Abstract

We carried out first-principles simulations of liquid water under ambient conditions using a dielectric-dependent hybrid functional, where the fraction of exact exchange is set equal to the inverse of the high-frequency dielectric constant of the liquid. We found excellent agreement with experiment for the oxygen oxygen partial correlation function at the experimental equilibrium density and 311 +/- 3 K. Other structural and dynamical properties, such as the diffusion coefficient, molecular dipole moments, and vibrational spectra, are also in good agreement with experiment. Our results, together with previous findings on electronic properties of the liquid with the same functional, show that the dielectric-dependent hybrid functional accurately describes both the structural and electronic properties of liquid water.

Authors:
ORCiD logo [1];  [2];  [3];  [4]
  1. Institute for Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, United States; Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
  2. Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, United States
  3. Department of Computer Science, University of California, Davis, California 95616, United States
  4. Institute for Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, United States; Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States; Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, United States
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
Natural Sciences and Engineering Research Council of Canada (NSERC); USDOE Office of Science - Office of Basic Energy Sciences - Materials Sciences and Engineering Division - Midwest Integrated Center for Computational Materials (MICCoM)
OSTI Identifier:
1489291
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 9; Journal Issue: 11; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

Citation Formats

Gaiduk, Alex P., Gustafson, Jeffrey, Gygi, François, and Galli, Giulia. First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional. United States: N. p., 2018. Web. doi:10.1021/acs.jpclett.8b01017.
Gaiduk, Alex P., Gustafson, Jeffrey, Gygi, François, & Galli, Giulia. First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional. United States. doi:10.1021/acs.jpclett.8b01017.
Gaiduk, Alex P., Gustafson, Jeffrey, Gygi, François, and Galli, Giulia. Wed . "First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional". United States. doi:10.1021/acs.jpclett.8b01017.
@article{osti_1489291,
title = {First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional},
author = {Gaiduk, Alex P. and Gustafson, Jeffrey and Gygi, François and Galli, Giulia},
abstractNote = {We carried out first-principles simulations of liquid water under ambient conditions using a dielectric-dependent hybrid functional, where the fraction of exact exchange is set equal to the inverse of the high-frequency dielectric constant of the liquid. We found excellent agreement with experiment for the oxygen oxygen partial correlation function at the experimental equilibrium density and 311 +/- 3 K. Other structural and dynamical properties, such as the diffusion coefficient, molecular dipole moments, and vibrational spectra, are also in good agreement with experiment. Our results, together with previous findings on electronic properties of the liquid with the same functional, show that the dielectric-dependent hybrid functional accurately describes both the structural and electronic properties of liquid water.},
doi = {10.1021/acs.jpclett.8b01017},
journal = {Journal of Physical Chemistry Letters},
issn = {1948-7185},
number = 11,
volume = 9,
place = {United States},
year = {2018},
month = {5}
}