Time-Dependent Properties of Liquid Water:  A Comparison of Car-Parrinello and Born-Oppenheimer Molecular Dynamics Simulations.

Abstract

A series of 30 ps first principles molecular dynamics simulations in the microcanonical ensemble were carried out to investigate transport and vibrational properties of liquid water. To allow for sufficient sampling, the thermodynamic constraints were set to an elevated temperature of around 423 K and a density of 0.71 g cm(-)(3) corresponding to the… (More)
DOI: 10.1021/ct6001913

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@article{Kuo2006TimeDependentPO, title={Time-Dependent Properties of Liquid Water:  A Comparison of Car-Parrinello and Born-Oppenheimer Molecular Dynamics Simulations.}, author={I-Feng W. Kuo and Christopher J. Mundy and Matthew J. McGrath and J. Ilja Siepmann}, journal={Journal of chemical theory and computation}, year={2006}, volume={2 5}, pages={1274-81} }