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A new handshaking of Tight-Binding and Molecular Dynamics in multi-scale simulation

✍ Scribed by L. S. Pan; X. H. Wu; D. Xu; C. Lu; H. P. Lee


Book ID
111621947
Publisher
Springer
Year
2006
Tongue
English
Weight
406 KB
Volume
52
Category
Article
ISSN
1434-6036

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## Abstract We investigate the structural, electronic and dynamical properties of ZnSe liquid using tight‐binding molecular dynamics (TBMD) simulations. We report the TBMD calculations for the solid and liquid forms of the ZnSe compound. To produce more realistic results the TB model includes the l