Related papers: First-principles molecular transport calculation f…
Theoretical approaches of electronic transport in correlated molecules usually consider an extended molecule, which includes, in addition to the molecule itself, parts of electrodes. In the case where electron correlations remain confined…
We present a quaternion-inspired formalism specifically developed to evaluate the electric current that traverses a single molecule subjected to an externally applied voltage. The molecule of interest is covalently connected to two small…
In this work, we have implemented the Fisher-Lee formalism to couple non-equilibrium Green functions with tight-binding Density Functional to tackle large molecular systems. This method is used to determine the decay constant of a set of…
New two diemensional structures nanoribbon including phosphorus and germanium atoms are introduced for the nanoelectronic applications. Under various bias voltages, the electronic transport in the systems have been studied within the…
Using benzene-diamine and benzene-dithiol molecular junctions as benchmarks, we investigate the widespread analysis of the quantum transport conductance $\mathcal{G}(\epsilon)$ in terms of the projected density of states (PDOS) onto…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
In a recent paper Liang {\it et al.} [Nature {\bf 411}, 665 (2001)] showed experimentally, that metallic nanotubes, strongly coupled to external electrodes, may act as coherent molecular waveguides for electronic transport. The experimental…
We report on dynamical quantum transport simulations for realistic molecular devices based on an approximate formulation of time-dependent Density Functional Theory with open boundary conditions. The method allows for the computation of…
Using first principles calculations in the framework of Density Functional Theory, we investigated the electronic and transport properties of metal(II)-phthalocyanine (M(II)Pc) systems, both in a single molecule configuration and in a…
The thermal conductivity of classical multi-component fluids is seemingly affected by the intrinsic arbitrariness in the definition of the atomic energies and it is ill-conditioned numerically, when evaluated from the Green-Kubo theory of…
Electron transport properties of a non-interacting mesoscopic ring sandwiched between two metallic electrodes are investigated by the use of Green's function formalism. We introduce a parametric approach based on the tight-binding model to…
We model a small quantum dot with a magnetic impurity by the Anderson Hamiltonian with a supplementary exchange interaction term. The transport calculations are performed by means of the Green functions within the equation of motion scheme,…
Starting from exact eigenstates for a symmetric ring, we derive a low-energy effective generalized Anderson Hamiltonian which contains two spin doublets with opposite momenta and a singlet for the neutral molecule. For benzene, the singlet…
Recent experimental realization [J. Am. Chem. Soc., 127 (2005) 7328] of various dithiocarbamate self assembly on gold surface opens the possibility for use of dithiocarbamate linkers to anchor molecular wires to gold electrodes. In this…
The study of electron transport through single molecules is essential to the development of molecular electronics. Indeed, trends in electronic conductance through organic nanowires have emerged with the increasing reliability of electron…
Single-molecule junctions - nanoscale systems where a molecule is connected to metallic electrodes - offer a unique platform for studying charge, spin and energy transport in non-equilibrium many-body quantum systems, with few parallels in…
Most theoretical studies of nanoscale transport in molecular junctions rely on the combination of the Landauer formalism with Kohn-Sham density functional theory (DFT) using standard local and semilocal functionals to approximate exchange…
The conductance through a molecular device including electron-electron and electron-phonon interactions is calculated using the Numerical Renormalization Group method. At low temperatures and weak electron-phonon coupling the properties of…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
Unusual magnetotransport behaviors, such as temperature-dependent negative magnetoresistance (MR) and bowtie-shaped MR, have puzzled us for a long time. Although several mechanisms have been proposed to explain these phenomena, the absence…