Premium
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).