DFT-based polarizable force field for TiO2 and SiO2

Modelling and Simulation in Materials Science and Engineering

Volumn 23, Issue 7, 2015, Pages

  Corradini, Dario ^a,b   Ishii, Yoshiki ^c   Ohtori, Norikazu ^c   Salanne, Mathieu ^a,b  

^a Université Pierre et Marie Curie Tour   (France)

^b CNRS   (France)

^c NIIGATA UNIVERSITY   (Japan)

Author keywords

force fields; interaction potential; polarization

Indexed keywords

SILICA; TITANIUM DIOXIDE;

DFT CALCULATION; DFT-BASED; FORCEFIELDS; GENERALIZED FORCE; INTERACTION POTENTIALS; ION MODELING; MATERIAL SCIENCE; POLARIZABLE FORCE FIELD; POLARIZATION EFFECT; TWO-MATERIALS;

POLARIZATION;

EID: 84945947420     PISSN: 09650393     EISSN: 1361651X     Source Type: Journal    
DOI: 10.1088/0965-0393/23/7/074005     Document Type: Article

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