Car–Parrinello molecular dynamics simulation of liquid water: New results

New Car–Parrinello molecular dynamics simulations of the structural and dynamical properties of liquid water are reported. The calculated radial distribution functions are in excellent agreement with most recent both x-ray and neutron diffraction scattering experiments. The simulated self-diffusion...

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Bibliographic Details
Published in:The Journal of chemical physics 2002-06, Vol.116 (23), p.10372-10376
Main Authors: Izvekov, Sergei, Voth, Gregory A.
Format: Article
Language:English
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Summary:New Car–Parrinello molecular dynamics simulations of the structural and dynamical properties of liquid water are reported. The calculated radial distribution functions are in excellent agreement with most recent both x-ray and neutron diffraction scattering experiments. The simulated self-diffusion properties are also in good agreement with experimental data.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1473659