A new, parametrized many-body tight-binding model is proposed for calculating the potential energy surface for aluminum nanoparticles. The parameters have been fitted to reproduce the energies for a variety of aluminum clusters sAl2, Al3, Al4, Al7, Al13d calculated recently by the PBE0/MG3 method as well as the experimental face-centered-cubic cohesive energy, lattice constant, and a small set ...

A new method for calculating the total energy of Si systems is presented. The method is based on the effective-medium theory concept of a reference system. Instead of calculating the energy of an atom in the system of interest a reference system is introduced where the local surroundings are similar. The energy of the reference system can be calculated selfconsistently once and for all while th...

We present an efficient approach to study the carrier transport in graphene nanoribbon (GNR) devices using the non-equilibrium Green's function approach (NEGF) based on the Dirac equation calibrated to the tight-binding π-bond model for graphene. The approach has the advantage of the computational efficiency of the Dirac equation and still captures sufficient quantitative details of the bandstr...

We present the spin and orbitally resolved local density of states (LDOS) for a single Mn impurity and for two nearby Mn impurities in GaAs. The GaAs host is described by a sp(3) tight-binding Hamiltonian, and the Mn impurity is described by a local p-d hybridization and on-site potential. Local spin-polarized resonances within the valence bands significantly enhance the LDOS near the band edge...

We report results of development of a self consistent tight binding model for water. The model explicitly describes the electrons of the liquid self consistently, allows dissociation of the water and permits fast direct dynamics molecular dynamics calculations of the fluid properties. It is parameterized by fitting to first principles calculations on water monomers, dimers, and trimers. We repo...

Common models describing magnetotransport properties of periodically modulated two–dimensional systems often either directly start from a semiclassical approach or give results well conceivable within the semiclassical framework. Recently, magnetoresistance oscillations have been found on samples with strong unilateral modulation and short period (d = 15 nm) which cannot be explained on a semic...

This paper reviews the basic principles of the density-functional tight-binding (DFTB) method, which is based on density-functional theory as formulated by Hohenberg, Kohn and Sham (KS-DFT). DFTB consists of a series of models that are derived from a Taylor series expansion of the KS-DFT total energy. In the lowest order (DFTB1), densities and potentials are written as superpositions of atomic ...

PACS. 71.20.-b – Electron density of states and band structure of crystalline solids. Abstract. – We perform an orthogonal basis tight binding fit to an LAPW calculation of paramagnetic NaxCoO2 for several dopings. The optimal position of the apical oxygen at each doping is resolved, revealing a non-trivial dependence of the band structure and Fermi surface on oxygen height. We find that the sm...

The dynamics of the driven single band tight binding model for Wannier-Stark systems is formulated and solved using a dynamical algebra. This Lie algebraic approach is very convenient for evaluating matrix elements and expectation values. A classicalization of the tight binding model is discussed as well as some illustrating examples of Bloch oscillations and dynamical localization effects. It ...