RT Journal Article ID 0d6d94936fb90ff0 A1 Zhang, Xu A1 Zhao, Yi A1 Lu, Gang T1 RECENT DEVELOPMENT IN QUANTUM MECHANICS/MOLECULAR MECHANICS MODELING FOR MATERIALS JF International Journal for Multiscale Computational Engineering JO JMC YR 2012 FD 2012-03-12 VO 10 IS 1 SP 65 OP 82 K1 quantum coupling K1 mechanical coupling K1 defects AB 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. PB Begell House LK https://www.dl.begellhouse.com/journals/61fd1b191cf7e96f,52ca0fd16a408979,0d6d94936fb90ff0.html