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Tight-binding molecular dynamics for materials simulations

✍ 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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πŸ“œ SIMILAR VOLUMES


Tight-binding molecular dynamics simulat
✍ A. Laref πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 610 KB

## 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

Order-N tight-binding molecular dynamics
✍ Satoshi Itoh; Pablo OrdejΓ³n; Richard M. Martin πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 995 KB

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

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✍ Ping Liu; Yuming Wang πŸ“‚ Article πŸ“… 1999 πŸ› Elsevier Science βš– 116 KB

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