The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …

▪ Abstract We review the recent progress in our understanding of the mechanical and
electrical properties of carbon nanotubes, emphasizing the theoretical aspects. Nanotubes …

We describe an ab initio method for calculating the electronic structure, electronic transport,
and forces acting on the atoms, for atomic scale systems connected to semi-infinite …

Carbon nanotubes, with their extraordinary mechanical and unique electronic properties,
have garnered much attention in the past five years. With a broad range of potential …

Ab initio computational methods for electronic transport in nanoscaled systems are an
invaluable tool for the design of quantum devices. We have developed a flexible and …

Carbon nanotubes (CNTs) are amongst the most explored one-dimensional nanostructures
and have attracted tremendous interest from fundamental science and technological …

An electromechanical system is constructed to explore the electrical properties of various
types of suspended single-walled carbon nanotubes under the influence of tensile …

The conductance of metallic graphene nanoribbons (GNRs) with single defects and weak
disorder at their edges is investigated in a tight-binding model. We find that a single edge …

We present a complete prescription for the numerical calculation of surface Green's
functions and self-energies of semi-infinite quasi-one-dimensional systems. Our work …

Fascinating properties of nanotubes arise when they form intermolecular junctions. In this
rapid communication, we demonstrate that such nanotube junctions have atomic scale …