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

Journal of Physical Chemistry Letters

Volumn 6, Issue 15, 2015, Pages 2902-2908

  Gaiduk, Alex P ^a   Gygi, François ^b   Galli, Giulia ^a  

^a UNIVERSITY OF CHICAGO   (United States)

^b University of California Davis   (United States)

Author keywords

ab initio molecular dynamics; compressibility; equilibrium density; hybrid functionals; ice; PBE0; water

Indexed keywords

COMPRESSIBILITY; COMPRESSIBILITY OF LIQUIDS; DENSITY OF LIQUIDS; LIQUIDS; MOLECULAR DYNAMICS; WATER;

AB INITIO MOLECULAR DYNAMICS; COMPRESSIBILITY OF WATER; EQUILIBRIUM DENSITY; FIRST PRINCIPLES MOLECULAR DYNAMICS; FIRST-PRINCIPLES SIMULATIONS; HYBRID FUNCTIONALS; MOLECULAR DYNAMICS TRAJECTORIES; PBE0;

ICE;

EID: 84938718602     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.5b00901     Document Type: Article

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