Tight binding molecular dynamics simulation

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. 

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. 

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).

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... 

The calculation of the threshold energy E of carbon atom displacement from the CNS lattice is usually carried out with use of tight-binding molecular-dynamics simulations (Crespi et al. 1996, Krasheninnikov et al. 2005, Zobelli et al. 2007). The total analysis of the collision process in calculations shows that the normal impulse to the lattice atom from the incident electron (8=0) leads... 

Ohta Y et al (2008) Rapid growth of a single-walled carbon nanotube on an iron clusten density-functional tight-binding molecular dynamics simulations. Acs Nano 2(7) 1437-1444 Moors M et al (2009) Early stages in the nucleation process of carbon nanotubes. Acs Nano 3(3) 511-516... 

In summary, using tight-binding molecular dynamics simulations, we have demonstrated qu ilitative differences in the physical properties of carbon nanotubes and graphitic carbon. Furthermore, we have presented an efficient Green s function formalism for calculating the quantum conductance of SWCNs. Our work reveals that use of full orbital basis set is necessary for realistic ceilculations of quantum conductance of carbon nanotubes. Rirthermore, our approach allows us to use the same Hamiltonian to ceilculate quantum conductivity as well as to perform structural relaxation. 

Dereli, G., 8c Sungu, B. (2007). Temperature dependence of the tensile properties of single-walled carbon nanotubes 0(N) tight-binding molecular-dynamics simulations. Physical Review B, 75,184104-1-184104-6. 

P. Liu, Y. Wang, A tight-binding molecular dynamic simulation of the Cu(110) surface covered with oxygen. Surf. Sci. 440(1-2), 81-86 (1999)... 

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... 

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). 

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. 

In this section we give brief overviews of our theoretical simulations methods. The details of our tight-binding molecular dynamics scheme can he found in Refs. [8]. Here we give a brief overview. 

Rose and Benjamin (see also Halley and Hautman ) utilized molecular dynamic simulations to compute the free energy function for an electron transfer reaction, Fe (aq) + e Fe (aq) at an electrodesolution interface. In this treatment, Fe (aq) in water is considered to be fixed next to a metal electrode. In this tight-binding approximation, the electron transfer is viewed as a transition between two states, Y yand Pf. In Pj, the electron is at the Fermi level of the metal and the water is in equilibrium with the Fe ion. In Pf, the electron is localized on the ion, and the water is in equilibrium with the Fe" ions. The initial state Hamiltonian H, is expressed as... 

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