Comparison and Validation of Recent Exchange-Correlation Functionals for First-Principles Simulations of Water

ORAL

Abstract

We present results of first-principles molecular dynamics simulations of liquid water obtained with the recently proposed SCAN density functional[1]. Results are compared with those obtained with the PBE0 hybrid density functional. Estimates of the variance of pair correlation functions, number of hydrogen bonds and angular correlations are derived in order to determine the duration of simulations needed for statistically significant comparisons.
[1] J. Sun, A. Ruzsinszky, J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015).
[2] http://qboxcode.org

*Supported by the Midwest Integrated Center for Computational Materials (MICCoM), as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences.

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Presenters

  • Michael LaCount

    • Univ of California - Davis

Authors

  • Michael LaCount

    • Univ of California - Davis

  • Francois Gygi

    • Department of Computer Science, University of California Davis
    • University of California, Davis
    • Univ of California - Davis