Clusters tight-binding molecular dynamics energy

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. 

Molecular dynamics methods based on quantum chemical calculations to compute the energy of a cluster as a function of the nuclei positions avoid the difficult task of building an intermolecular potential. Tight-binding molecular dynamics, semiempirical and Hartree-Fock ab initio Born-Oppenheimer dynamics, Car-Parrinello DFT molecular dynamics, and ADMP molecular dynamics are becoming more and more popular. The more sophisticated techniques are still Hmited to the study of clusters over short simulation times (ps time scale). The tight-binding approach SCC-DFTB is cheap and appears to be quite accurate. 

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