Periodic MP2, RPA, and boundary condition assessment of hydrogen ordering in ice XV

Journal of Physical Chemistry Letters

Volumn 5, Issue 23, 2014, Pages 4122-4128

  Del Ben, Mauro ^a   Vandevondele, Joost ^b   Slater, Ben ^c  

^a UNIVERSITY OF ZURICH   (Switzerland)

^b ETH ZURICH   (Switzerland)

^c UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

hybrid density functional theory; hydrogen bond; ice; MP2; RPA

Indexed keywords

BOUNDARY CONDITIONS; DENSITY FUNCTIONAL THEORY; FERROELECTRICITY; GROUND STATE; HYDROGEN BONDS; NEUTRON DIFFRACTION;

ANTI FERROELECTRICS; CONDITION ASSESSMENTS; ENERGY CONFIGURATIONS; HYBRID DENSITY FUNCTIONAL THEORY; HYDROGEN ORDER; PARAELECTRICS; PERIODIC DFT; POLAR STRUCTURES;

ICE;

EID: 84915806090     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz501985w     Document Type: Article

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