Tight-binding molecular dynamics for materials simulations
β Scribed by Wang, C. Z. ;Ho, K. M.
- Publisher
- Springer
- Year
- 1996
- Tongue
- English
- Weight
- 659 KB
- Volume
- 3
- Category
- Article
- ISSN
- 0928-1045
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## Abstract We investigate the structural, electronic and dynamical properties of ZnSe liquid using tightβbinding 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
A recently proposed order-N method for tight-binding molecular dynamics is implemented on parallel machines. The Fortran code, written for the parallel computer CM-5, uses a general message passing library, being therefore highly portable. The main subjects of this implementation, which are matrix p
The empirical tight-binding molecular dynamic simulations of Cu O are performed. It is shown that the atomic and electronic 4 structure can be calculated reasonably with this kind of TB model and repulsive potentials used in this paper. The calculated structures are in good agreement with the result