First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional
[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
- Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, United States
- Department of Computer Science, University of California, Davis, California 95616, United States
- 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
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.
- Research Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Organization:
- 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)
- DOE Contract Number:
- AC02-06CH11357
- OSTI ID:
- 1489291
- Journal Information:
- Journal of Physical Chemistry Letters, Vol. 9, Issue 11; ISSN 1948-7185
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
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