Related papers: Non-equilibrium transport response from equilibriu…
We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherently to two infinite leads. Using the non-equilibrium Green's…
In the study of quantum transport, much has been known for dynamics near thermal equilibrium. However, quantum transport far away from equilibrium is much less well understood--the linear response approximation does not hold for physics…
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…
The role of non-equilibrium effects in the conductance through quantum dots is investigated. Associated with single-electron tunneling are shake-up processes and the formation of excitonic-like resonances. They change qualitatively the low…
This review deals with the nonequilibrium Green's function (NEGF) method applied to the problems of energy transport due to atomic vibrations (phonons), primarily for small junction systems. We present a pedagogical introduction to the…
Electromigrated nanoscale junctions have proven very useful for studying electronic transport at the single-molecule scale. However, confirming that conduction is through precisely the molecule of interest and not some contaminant or metal…
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…
As the characteristic lengths of advanced electronic devices are approaching the atomic scale, ab initio simulation method, with fully consideration of quantum mechanical effects, becomes essential to study the quantum transport phenomenon…
Transport phenomena are ubiquitous throughout the science, engineering and technology disciplines as it concerns energy, mass, charge and information exchange between systems. In particular, energy transport in the nanoscale regime has…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
We study the equilibrium and nonequilibrium electronic transport properties of multiprobe topological systems using a combination of the Landauer-B\"uttiker approach and nonequilibrium Green's functions techniques. We obtain general…
Quantum transport through single molecules is essentially affected by molecular vibrations. We investigate the behavior of the prototype single-level model with intermediate electron-vibron coupling and arbitrary coupling to the leads. We…
We have carried out calculations of electron transport through a metal-molecule-metal junction with metal nanoclusters taking the part of electrodes. We show that negative differential resistance peaks could appear in the current-voltage…
The resonant-level model represents a paradigmatic quantum system which serves as a basis for many other quantum impurity models. We provide a comprehensive analysis of the non-equilibrium transport near a quantum phase transition in a…
We present a new semi-empirical model for calculating electron transport in atomic-scale devices. The model is an extension of the Extended H\"uckel method with a self-consistent Hartree potential. This potential models the effect of an…
The characteristics of molecular electronic devices are critically determined by metal-organic interfaces, which influence the arrangement of the orbital levels that participate in charge transport. Studies on self-assembled monolayers…
We study the classical non-equilibrium statistical mechanics of scalar field theory on the lattice. Steady states are analyzed near and far from equilibrium. The bulk thermal conductivity is computed, including its temperature dependence.…
We study non-equilibrium quantum transport of spin, heat, and charge in diffusive heterostructures including both superconductors and materials with spin-dependent fields, such as textured ferromagnets and spin-orbit coupled materials.…
Using the non-equilibrium Keldysh Green's function formalism, we show that the non-equilibrium charge transport in nanoscopic quantum networks takes place via {\it current eigenmodes} that possess characteristic spatial patterns. We…
We study the problem of calculating transport properties of interacting quantum systems, specifically electrical and thermal conductivities, by computing the non-equilibrium steady state (NESS) of the system biased by contacts. Our approach…