We consider the nearest-neighbour tight binding model of honeycomb lattice in magnetic fields and discover surprizing new analytical results that fully explain fractal spectra experimentally observed asymmetries density states molecular graphene. describe a Cantor spectrum for irrational flux through honeycomb, establish existence zero energy Dirac cones each rational with explicit estimates on...

Abstract The calculation of the electron–phonon coupling from first principles is computationally very challenging and remains mostly out reach for systems with a large number atoms. Semi-empirical methods, like density functional tight binding (DFTB), provide framework obtaining quantitative results at moderate computational costs. Herein, we present new method based on DFTB approach computing...

We present the tight-binding molecular dynamics (TBMD) scheme and describe its numerical implementation in a serial FORTRAN-77 code. We discuss how to organize a typical simulation and to control the I/O. An analysis of the computational workload is also presented and discussed. Ó 1998 Elsevier Science B.V. All rights reserved.

We investigate the tight-binding approximation for the dispersion of the p and p* electronic bands in graphene and carbon nanotubes. The nearest-neighbor tight-binding approximation with a fixed g0 applies only to a very limited range of wave vectors. We derive an analytic expression for the tight-binding dispersion including up to third-nearest neighbors. Interaction with more distant neighbor...

First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various aspects of research in these materials, including experimental work, would benefit from the availability of a tight-binding(TB) Hamiltonian that reproduces ...