A first principles based polarizable O(N) interatomic force field for bulk silica

Journal of Chemical Physics

Volumn 133, Issue 9, 2010, Pages

  Kermode, J R ^a   Cereda, S ^a   Tangney, P ^b   De Vita, A ^a  

^a KING'S COLLEGE LONDON   (United Kingdom)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS SILICA; COMPUTATIONAL RESOURCES; CUTOFF DISTANCE; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELASTIC PROPERTIES; ELECTROSTATIC INTERACTIONS; EWALD SUMMATIONS; FIRST-PRINCIPLES; FITTING TO DATA; FORCE FIELD ACCURACY; FORCE FIELDS; GENERALIZED GRADIENT APPROXIMATIONS; INTERATOMIC FORCES; INTERATOMIC POTENTIAL; REPARAMETRIZATION;

QUARTZ; SILICA; THERMODYNAMIC PROPERTIES;

DENSITY FUNCTIONAL THEORY;

EID: 77956439520     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3475565     Document Type: Article

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