Tight-binding molecular dynamics TBMD

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. 

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... 

The expression for the binding energy of a system with M atoms and N valence electrons in tight-binding molecular dynamics (TBMD) is given by... 

Recent advances in first-principles molecular dynamics (MD) calculations, which follow the Newtonian dynamics of classically treated nuclei, have made electronic-structure calculations applicable to the study of large systems where previously only classical simulations were possible. Examples of quantum-mechanical (QM) simulation methods are Born-Oppenheimer molecular dynamics (BOMD), Car-Parrinello molecular dynamics (CPMD), tight-binding molecular dynamics (TBMD), atom-centered density matrix propagation molecular dynamics (ADMPMD), and wavepacket ab idtb molecular dynamics (WPAIMD). 

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