Optimized energy landscape exploration using the ab initio based activation-relaxation technique

Journal of Chemical Physics

Volumn 135, Issue 3, 2011, Pages

  MacHado Charry, Eduardo ^a,b   Béland, Laurent Karim ^c   Caliste, Damien ^b   Genovese, Luigi ^b   Deutsch, Thierry ^b   Mousseau, Normand ^c   Pochet, Pascal ^b  

^a Foundation Nanosciences   (France)

^b UNIV GRENOBLE ALPES   (France)

^c UNIVERSITÉ DE MONTRÉAL   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BULK SILICON; COMPUTATIONAL EFFORT; DEFECT DIFFUSION; DIRECT INVERSION; ENERGY LANDSCAPE; GROWTH PROCESS; PARALLEL COMPUTATION; RELAXATION MECHANISM; SADDLE POINT; SINGLE EVENT; TRANSITION STATE; VACANCY DIFFUSION; WAVELET BASIS;

ALGORITHMS; DENSITY FUNCTIONAL THEORY; DIFFUSION; ELECTRONIC STRUCTURE; QUANTUM CHEMISTRY; SILICON CARBIDE; USER INTERFACES;

CONVERGENCE OF NUMERICAL METHODS;

FULLERENE DERIVATIVE; INORGANIC COMPOUND; SILICON; SILICON CARBIDE; SILICON DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY; SURFACE PROPERTY;

CARBON COMPOUNDS, INORGANIC; COMPUTER SIMULATION; FULLERENES; MODELS, CHEMICAL; QUANTUM THEORY; SILICON; SILICON COMPOUNDS; SURFACE PROPERTIES;

EID: 79960916915     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3609924     Document Type: Article

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