Related papers: Orbital eigenchannel analysis for ab-initio quantu…
We present a plane wave/pseudopotential implementation of the method to calculate electron transport properties of nanostructures. The conductance is calculated via the Landauer formula within formalism of Green's functions. Nonorthogonal…
We develop a formalism for the evaluation of conduction eigenchannels of atomic-sized contacts from first-principles. The multiple scattering Korringa-Kohn-Rostoker (KKR) Green's function method is combined with the Kubo linear response…
A recently formulated version of the eigenchannel method [R. Szmytkowski, Ann. Phys. (N.Y.) {\bf 311}, 503 (2004)] is applied to quantum scattering of Schr\"odinger particles from non-local separable potentials. Eigenchannel vectors and…
Ab-initio quantum transport calculations show that short NiO chains suspended in Ni nanocontacts present a very strong spin-polarization of the conductance. The generalized gradient approximation we use here predicts a similiar polarization…
We report the inclusion of electron-electron correlation in the calculation of transport properties within an ab initio scheme. A key step is the reformulation of Landauer's approach in terms of an effective transmittance for the…
Geometric symmetries cause orbital degeneracies in a molecule's spectrum. In a single-molecule junction, these degeneracies are lifted by various symmetry-breaking effects. We study quantum transport through such nanostructures with an…
The transport of fermions through nanocircuits plays a major role in mesoscopic physics. Exploring the analogy with classical wave scattering, basic notions of nanoscale transport can be explained in a simple way, even at the level of…
We present a theoretical approach which allows to determine the number and orbital character of the conducting channels in metallic atomic contacts. We show how the conducting channels arise from the atomic orbitals having a significant…
Using a scattering technique based on a parametrized linear combination of atomic orbitals Hamiltonian, we calculate the ballistic quantum conductance of multi-wall carbon nanotubes. We find that inter-wall interactions not only block some…
Recent advances in atomic and nano-scale growth and characterization techniques have led to the production of modern magnetic materials and magneto-devices which reveal a range of new fascinating phenomena. The modeling of these is a tough…
The orientational dependence of charge carrier mobilities in organic semiconductor crystals and the correlation with the crystal structure are investigated by means of quantum chemical first principles calculations combined with a model…
Ab initio calculations face the challenge of describing a complex multiscale quantum many-body system. The nuclear wave function has both strong short-range correlations and long-range contributions. Natural orbitals provide a means of…
In this thesis we study electron transport through magnetic nanocontacts and nanowires with ab initio quantum transport calculations. The aim is to gain a thorough understanding of the interplay between electrical conduction and magnetism…
We discuss the key steps that have to be followed to calculate coherent quantum transport in molecular and atomic-scale systems, making emphasis on the ab-initio Gaussian Embedded Cluster Method recently developed by the authors. We present…
We present a systematic study of the ballistic electron conductance through sp and 3d transition metal atoms attached to copper and palladium crystalline electrodes. We employ the 'ab initio' screened Korringa-Kohn-Rostoker Green's function…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
Addressing the optical properties of a single nanoparticle in the infrared is particularly challenging, thus alternative methods for characterizing the conductance spectrum of nanoparticles in this spectral range need to be developed. Here…
Motivated by a recent prediction to engineer the dispersion relation of a waveguide constructed from atomic components [arXiv:2104.08121], we explore the possibility to create directional transport in an open, collective quantum system. The…
Colloidal nanoparticles developed as interesting objects to establish two- or three-dimensional super-structures with properties not known from conventional bulk materials. Beyond, the properties can be tuned and quantum effects can be…