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
*Supported by NSF-OCI 0749217.
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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
