Accuracy of buffered-force QM/MM simulations of silica

Journal of Chemical Physics

Volumn 142, Issue 6, 2015, Pages

  Peguiron, Anke ^a   Colombi Ciacchi, Lucio ^b   De Vita, Alessandro ^c,d   Kermode, James R ^c,e   Moras, Gianpietro ^a  

^a FRAUNHOFER INSTITUTE FOR MECHANICS OF MATERIALS IWM   (Germany)

^b UNIVERSITY OF BREMEN   (Germany)

^c KING'S COLLEGE LONDON   (United Kingdom)

^d CENMAT UTS   (Italy)

^e UNIVERSITY OF WARWICK   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CONSTRAINED OPTIMIZATION; MOLECULAR DYNAMICS; MOLECULAR MODELING; POINT DEFECTS; QUANTUM THEORY; SILICA;

CONSTRAINED GEOMETRY; DYNAMICAL SIMULATION; ENERGY BASED APPROACH; FINITE TEMPERATURES; GEOMETRY OPTIMIZATION; MOLECULAR DYNAMICS SIMULATIONS; QUANTUM MECHANICS/MOLECULAR MECHANICS; QUANTUM-MECHANICAL CALCULATION;

GEOMETRY;

EID: 84923768153     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4907786     Document Type: Article

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