Electronic structure tight-binding molecular dynamics

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... 

Much of the theoretical effort to understand molecular structure at the metal-water interface is contained in the work of Halley [21,22,28,29,55]. A tight-binding molecular dynamics method was developed in which the electrons in the metal are treated via first principles calculations. The water phase was treated classically and coupled to the metal such that the electronic structure is matched at the metal water interface and the double-layer was appropriately accounted for. The structure and orientation of water at the interface and the nature of the potential drop were investigated [21,22,55]. The results agree with experimental observations of the extent of water orientation at the electrode lectrolyte interface [20]. 

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). 

S. Goedecker and M. Teter Tight-binding electronic-structure calculations and tight-binding molecular dynamics with localized orbitals, Phys. Rev. R 51, 9455-9464 (1995). 

E. Kim, Y.H. Lee, Structural, electronic, and vibrational properties of liquid and amorphous silicon tight-binding molecular dynamics approach. Phys. Rev. B 49,1743-1749 (1994) P.L. PaUa, S. Giordano, L. Colombo, Interfadal elastic properties between a-Si and c-Si. Phys. Rev. B 78,012105-1-4 (2008)... 

The structures of hydrogenated Si nanocrystals and nanoclusters were studied using the empirical tight-binding optimizations and molecular dynamics simulations [88]. It was shown that the structural properties of the hydrogen-saturated Si nanocrystals have little size effect, contrary to their electronic properties. The surface relaxation is quite small in the hydrogen-saturated Si nanocrystals, with a lat-... 

Zhang and co-workers used this objective molecular-dynamics approach together with a density-functional tight-binding method to calculate the structural and electronic properties of M0S2 nanotubes of different diameters and chiralities. In order to characterize the objective... 

---