Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs

Journal of Chemical Physics

Volumn 142, Issue 12, 2015, Pages

  Brandenburg, Jan Gerit ^a   Maas, Tilo ^a   Grimme, Stefan ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DESIGN FOR TESTABILITY; DISPERSIONS; MOLECULAR ORBITALS; ORBITAL CALCULATIONS;

DENSITY FUNCTIONAL THEORY METHODS; DENSITY FUNCTIONAL TIGHT BINDINGS; GENERALIZED GRADIENT APPROXIMATIONS; HARTREE-FOCK METHODS; HIGH-DENSITY STRUCTURES; INTERACTION ENERGIES; MOLECULAR ORBITAL METHOD; SEMI-EMPIRICAL METHODS;

DENSITY FUNCTIONAL THEORY;

ICE;

CHEMICAL MODEL; COMPARATIVE STUDY;

ICE; MODELS, CHEMICAL;

EID: 84961290357     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4916070     Document Type: Article

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