A Novel Quantum/Classical Hybrid Simulation Technique | Zendy

Payne Mike C. | Zendy; Csányi Gábor | Zendy; Albaret Tristan | Zendy; De Vita Alessandro | Zendy

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A Novel Quantum/Classical Hybrid Simulation Technique

Author(s) -

Payne Mike C.,

Csányi Gábor,

Albaret Tristan,

De Vita Alessandro

Publication year - 2005

Publication title -

chemphyschem

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.016

H-Index - 140

eISSN - 1439-7641

pISSN - 1439-4235

DOI - 10.1002/cphc.200400585

Subject(s) - scheme (mathematics) , brittleness , silicon , quantum , fracture mechanics , molecular dynamics , ultimate tensile strength , materials science , computer science , classification scheme , statistical physics , nanotechnology , physics , composite material , quantum mechanics , mathematics , optoelectronics , mathematical analysis , information retrieval

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).

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