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Tight‐binding molecular dynamics simulation of ZnSe liquid within the local environment dependence
Author(s) -
Laref A.
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21935
Subject(s) - tight binding , molecular dynamics , hamiltonian (control theory) , physics , mean squared displacement , displacement (psychology) , melting point , statistical physics , electronic structure , chemical physics , molecular physics , condensed matter physics , quantum mechanics , mathematics , psychology , mathematical optimization , psychotherapist
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 local environment dependence in the Hamiltonian matrix at finite temperature for ZnSe. To further demonstrate the efficiency of the TBMD approach, we present results for finite temperature physical properties of ZnSe liquid. We are able to show good agreement with experiment for the atomic mean‐squared displacement and melting point. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011