Tight binding molecular dynamics

STUDY OF MAGNETIC CLUSTERS USING A TIGHT BINDING MOLECULAR DYNAMICS APPROACH... 

In the present work, we report on a new semi-empirical theoretical approach which allows us to perform spin and symmetry unconstrained total energy calculations for clusters of transition metal atoms in a co .putationally efficient way. Our approach is based on the Tight Binding Molecular Dynamics (TBMD) method. 

KirchhofF, F., Mehl, M.J., Papanicolaou, N.I., Papaconstantopoulos, D.A. and Khan, F.S. (2001) Dynamical properties of Au from tight-binding molecular-dynamics simulations. Physical Review B -Condensed Matter, 63,195101-1-195101-7. 

Tight-binding Molecular Dynamics of Shock Waves in Methane. 

Tight Binding Molecular Dynamics Study of Ni Clusters. 

Cogoni, M., Uberuaga, B.P., Voter, A.F., Colombo, L. Diffusion of small self-interstitial clusters in silicon temperature-accelerated tight-binding molecular dynamics simulations. Phys. Rev. B 2005, 71(12), 121203-1-1. 

Optimization of the structure of Sigo without any symmetry restrictions, using a tight binding molecular dynamic technique, resulted in a C2h structure (116). This relaxed geometry is probably preferred over the 7h structure because it allows increased... 

Figure 11 Trapping probability of 02/Pt(l 1 1) as a function of the kinetic energy for normal incidence. Results of molecular beam experiments for surface temperatures of 90 and 200 K (Luntz et al. [81]) and 77 K (Nolan et al. [87]) are compared to tight-binding molecular dynamics simulations for the surface initially at rest (Ts = 0 K).

Tang M., Colombo L., Zhu J. and Diaz de la Rubia T., Intrinsic Point Defects in Crystalline Silicon Tight-Binding Molecular Dynamics Studies of Self-Diffusion, Interstitial-vacancy Recombination and Formation Volumes, Phys. Rev. B55, 14279 (1997). 

Wang C. Z., Chan C. T. and Ho K. M., Tight-Binding Molecular-Dynamics Study of Defects in Silicon, Phys. Rev. Lett. 66, 189 (1991). 

Yu J., Kalia R. K. and Vashishta P., Phonons in Graphitic Tubules A Tight-Binding Molecular Dynamics Study, J. Chem. Phys. 103, 6697 (1995). 

A different concept for studying the structural properties of carbon clusters (C , n = 2 to 60) was applied by Xu et al. [235]. Using tight-binding molecular dynamics simulations they... 

N. Lathiotakis, A. N. Andriotis and M. Menon and J. Connolly, "Tight binding molecular dynamics study of Ni clusters , J. Chem. Phys. 104 992 (1996) "Structure and stability of Ni clusters a tight-binding molecular-dynamics study , Europhys. Lett. 29 135 (1995) "Tight-binding molecular-dynamics study of transition-metal clusters , Phys. Rev. B50 8903 (1994). 

TIGHT-BINDING MOLECULAR DYNAMICS STUDIES OF COVALENT SYSTEMS... 

Tight-binding molecular dynamics has recently emerged as a useful method for studying the structural, dynamical, and electronic properties... 

Recently, a simplified quantum mechanical molecular dynamics scheme, [i.e., tight-binding molecular dynamics (TBMD)] has been developed [13-16] which bridges the gap between classical-potential simulations and the Car-Parrinello scheme. In the same spirit as the Car-Parrinello scheme, TBMD incorporates electronic structure effects into molecular dynamics through an empirical tight-binding Hamiltonian... 

In the tight-binding molecular-dynamics scheme [13], the atomic motion in the system is governed by the following Hamiltonian ... 

Figure 16. Radial distribution functions G(r) of the diamondlike amorphous carbon samples generated by tight-binding molecular dynamics (solid curve) compared with the neutron scattering data of Ref. 65 (dotted curve). The theoretical results have been convoluted with the experimental resolution corresponding to the termination of the Fourier transform at the experimental maximum scattering vector = 16 A. (From Ref. 62.)...

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