Related papers: Molecular transport calculations with Wannier func…
We present an efficient numerical approach for treating ballistic quantum transport across devices described by tight binding (TB) Hamiltonians designated to systems with localized potential defects. The method is based on the wave function…
We study the variation of electron transmission through Au-S-benzene-S-Au junctions and related systems as a function of the structure of the Au:S contacts. For junctions with semi-infinite flat Au(111) electrodes, the highly coordinated…
We consider tunneling transport through a Mn$_{12}$ molecular magnet using spin density functional theory. A tractable methodology for constructing many-body wavefunctions from Kohn-Sham orbitals allows for the determination of…
Maximally-localized Wannier functions are quantum wavefunctions resembling atomic orbitals that are used to describe electrons in condensed matter. Since their introduction in 1997, these functions have become ubiquitous in ab initio…
Here we study the polaronic transport through molecules weakly connected to metallic electrodes in the nonlinear response regime. Molecule itself is treated as a quantum dot with discrete energy levels, its connection to the electrodes is…
We present a quaternion inspired formalism specifically developed to evaluate the intensity of the electrical current that traverses a single molecule connected to two semi-infinite electrodes as the applied external bias is varied. The…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
We review recent results on electronic and thermal transport in two different quasi one-dimensional systems: Silicon nanowires (SiNW) and atomic gold chains. For SiNW's we compute the ballistic electronic and thermal transport properties on…
Time-resolved Faradary rotation experiments have demonstrated coherent transfer of electron spin between CdSe colloidal quantum dots coupled by conjugated molecules. We employ here a Green's function approach, using semi-empirical…
We present dynamical transport calculations based on a tight-binding approximation to adiabatic time-dependent density functional theory (TD-DFTB). The reduced device density matrix is propagated through the Liouville-von Neumann equation.…
We employ the Wigner function formalism to simulate partially coherent, dissipative electron transport in biased semiconductor superlattices. We introduce a model collision integral with terms that describe energy dissipation, momentum…
A quantum transport model incorporating spin scattering processes is presented using the non-equilibrium Green's function (NEGF) formalism within the self-consistent Born approximation. This model offers a unified approach by capturing the…
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
We study electron transport properties of some molecular wires and a unconventional disordered thin film within the tight-binding framework using Green's function technique. We show that electron transport is significantly affected by…
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…
Using a Green's function formalism we derive analytical expressions for the electronic transmittance through a benzene ring. To motivate the approach we first solve the resonant level system and then extend the method to the benzene case.…
Quantum transport properties through single polycyclic hydrocarbon molecules attached to two metallic electrodes are studied by the use of Green's function technique. A parametric approach based on the tight-binding model is introduced to…
We investigate energy transport in several two-level atom or spin-1/2 models by a direct coupling to heat baths of different temperatures. The analysis is carried out on the basis of a recently derived quantum master equation which…
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…