Molecular dynamics simulation of liquid water: Hybrid density functionals

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The structure, dynamical and electronic properties of liquid water utilizing different hybrid density functionals were tested within the plane wave framework of first principles molecular dynamics simulations. The computational approach, which employs modified functionals with short-ranged Hartree-Fock exchange, was first tested in calculations of the structural and bonding properties of the water dimer and cyclic water trimer. Liquid water simulations were performed at the state point of 350 K at the experimental density. Simulations included three different hybrid functionals, a meta functional, four gradient corrected functionals, the local density and Hartree-Fock approximation. It is found that hybrid functionals are superior ... continued below

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Todorova, T; Seitsonen, A; Hutter, J; Kuo, W & Mundy, C September 12, 2005.

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The structure, dynamical and electronic properties of liquid water utilizing different hybrid density functionals were tested within the plane wave framework of first principles molecular dynamics simulations. The computational approach, which employs modified functionals with short-ranged Hartree-Fock exchange, was first tested in calculations of the structural and bonding properties of the water dimer and cyclic water trimer. Liquid water simulations were performed at the state point of 350 K at the experimental density. Simulations included three different hybrid functionals, a meta functional, four gradient corrected functionals, the local density and Hartree-Fock approximation. It is found that hybrid functionals are superior in reproducing the experimental structure and dynamical properties as measured by the radial distribution function and self diffusion constant when compared to the pure density functionals. The local density and Hartree-Fock approximations show strongly over- and under-structured liquids, respectively. Hydrogen bond analysis shows that the hybrid functionals give slightly smaller averaged numbers of hydrogen bonds and similar hydrogen bond populations as pure density functionals. The average molecular dipole moments in the liquid from the three hybrid functionals are lower than from the corresponding pure density functionals.

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PDF-file: 24 pages; size: 0 Kbytes

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  • Journal Name: Journal of Physical Chemistry B; Journal Volume: 110

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  • Report No.: UCRL-JRNL-215365
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 887267
  • Archival Resource Key: ark:/67531/metadc885959

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  • September 12, 2005

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  • Sept. 21, 2016, 2:29 a.m.

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  • Dec. 8, 2016, 8:40 p.m.

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Todorova, T; Seitsonen, A; Hutter, J; Kuo, W & Mundy, C. Molecular dynamics simulation of liquid water: Hybrid density functionals, article, September 12, 2005; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc885959/: accessed May 21, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.