A Novel Quantum/Classical Hybrid Simulation Technique

A successful scheme: The authors′ hybrid modelling scheme can link one or more molecular‐mechanics‐based simulation techniques to one or more quantum mechanical atomistic simulation techniques in a seamless manner. This scheme is tested by studying the failure of a silicon nanobar under tensile stre...

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Bibliographic Details
Published in:Chemphyschem 2005-09, Vol.6 (9), p.1731-1734
Main Authors: Payne, Mike C., Csányi, Gábor, Albaret, Tristan, De Vita, Alessandro
Format: Article
Language:English
Subjects:
ab initio calculations
Condensed matter: structure, mechanical and thermal properties
cracks
Exact sciences and technology
Fatigue, brittleness, fracture, and cracks
Mechanical and acoustical properties of condensed matter
Mechanical properties of solids
molecular dynamics
molecular modeling
Physics
silicon
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Summary:A successful scheme: The authors′ hybrid modelling scheme can link one or more molecular‐mechanics‐based simulation techniques to one or more quantum mechanical atomistic simulation techniques in a seamless manner. This scheme is tested by studying the failure of a silicon nanobar under tensile stress and allows the study of brittle fracture in silicon (see simulation snapshot of the opening (111) ${{[1\bar 10]}}$ crack system).
ISSN:1439-4235
1439-7641
DOI:10.1002/cphc.200400585