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Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals

Alex P Gaiduk1, François Gygi2, Giulia Galli1

  • 1†Institute for Molecular Engineering, The University of Chicago, 5747 South Ellis Avenue, Chicago, Illinois 60637, United States.

The Journal of Physical Chemistry Letters
|August 13, 2015
PubMed

Keywords:
PBE0ab initio molecular dynamicscompressibilityequilibrium densityhybrid functionalsicewater

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