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ISSN Druckformat: 1543-1649
ISSN Online: 1940-4352
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RECENT DEVELOPMENT IN QUANTUM MECHANICS/MOLECULAR MECHANICS MODELING FOR MATERIALS
ABSTRAKT
We have introduced two quantum mechanics/molecularmechanics approaches for materials modeling. One is based onquantum mechanical coupling and the other on mechanicalcoupling. The formalism of both approaches is described indetail. The validations of the methods are demonstrated in termsof atomic and electronic structure. Finally, the applications ofthe methods are surveyed, including applications in vacancyclusters, dislocations, nanoindentations, and fractures.
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