The use of tight-binding formalism to parametrize electronic structures of crystals and molecules has been a subject of continuous interests since the pioneer work of Slater and Koster [1] more than a half of a century ago. Tight-binding method has attracted more and more attention in the last 20years due to the development of tight-binding potential models that can provide interatomic forces f...

Extensive urbanization has greatly raised the demand for cleaner coal- and petroleum-derived fuels. Mainly composed of methane, natural gas represents a promising alternative for this purpose, making its storage a significant topic. In the present research, deposition of methane molecules in C60 fullerene was investigated through a combined approach wherein density functional based tight bindin...

The tight-binding method attempts to represent the electronic structure of condensed matter using a minimal atomic-orbital like basis set. To compute tight-binding overlap and Hamiltonian matrices directly from first-principles calculations is a subject of continuous interest. Usually, first-principles calculations are done using a large basis set or long-ranged basis set (e.g. muffin-tin orbit...

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 describe how to obtain electronic transport properties of disordered graphene, including the tight binding model and nearest neighbor hopping. We present a new method for computing, electronic transport wave function and Greens function of the disordered Graphene. In this method, based on the small rectangular approximation, break up the potential barriers in to small parts. Then using the f...