Van der Waals Density Functional Simulations of Liquid Water

ORAL

Abstract

We compare two versions of van der Waals density functionals (DRSLL [1], LMKLL [2]) in electronic structure computations of weakly bonded systems. The functionals are implemented in the Qbox code [3] and are verified by reproducing published binding energies and equilibrium separations of several weakly bonded dimers. Vibrational frequencies of the water monomer and dimer computed using the above van der Waals functionals are not improved compared to PBE results. We present results of molecular dynamics simulations of liquid water using the DRSLL and LMKLL functionals and compare radial distribution functions with corresponding results obtained with GGA functionals.\\[4pt] [1] M. Dion et al. Phys. Rev. Lett. 92, 246401 (2004).\\[0pt] [2] K. Lee et al. Phys. Rev. B 82, 081101 (2010).\\[0pt] [3] http://eslab.ucdavis.edu/software/qbox

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Authors

  • Jun Wu

    University of California Davis, Davis, CA95616

  • Cui Zhang

    Univeristy of California, Davis, University of California Davis, Davis, CA95616

  • Giulia Galli

    University of California, Davis, Department of Chemistry and Department of Physics, University of California at Davis, Davis, California, USA, Department of Chemistry \& Department of Physics, Unversity of California, Davis, Department of Chemistry and Department of Physics, UC Davis, UC Davis, University of California-Davis, Department of Chemistry and Department of Physics, University of California, Davis, Univeristy of California, Davis, University of California Davis, Davis, CA95616, University of California, Davis, USA

  • Francois Gygi

    Department of Applied Science \& Department of Computer Science, University of California, Davis, Department of Applied Science and Department of Computer Science, UC Davis, University of California Davis, Davis, CA95616, Univeristy of California, Davis