Related papers: First-principles many-body models for electron tra…
The theoretical description of strongly correlated quantum systems out of equilibrium presents several challenges and a number of open questions persist. In this paper we focus on nonlinear electronic transport through an interacting…
The electron spin transport in condensed matter, Spintronics, is a subject of rapidly growing interest both scientifically and from the point of view of applications to modern and future electronics. In many cases the electron spin…
Graphene electrodes are promising candidates to improve reproducibility and stability in molecular electronics through new electrode-molecule anchoring strategies. Here we report sequential electron transport in few-layer graphene…
A many-body theory of molecular junction transport based on nonequilibrium Green's functions is developed, which treats coherent quantum effects and Coulomb interactions on an equal footing. The central quantity of the many-body theory is…
We present a simple model of electrical transport through a metal-molecule-metal nanojunction that includes charging effects as well as aspects of the electronic structure of the molecule. The interplay of a large charging energy and an…
Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical…
The fundamental aspects of spin-dependent transport processes and their interplay with temperature gradients, as given by the spin Seebeck coefficient, are still largely unexplored and a multitude of contributing factors must be considered.…
We propose a time-dependent many-body approach to study the short-time dynamics of correlated electrons in quantum transport through nanoscale systems contacted to metallic leads. This approach is based on the time-propagation of the…
The accuracy of the noninteracting electron approximation is examined for a model of vibrationally coupled electron transport in single molecule junction. In the absence of electronic-vibrational coupling, steady state transport in this…
An effective mass based model accounting for the conduction band quantization in a high aspect ratio semiconductor nanotip is developed to describe injected electron transport and subsequent electron emission from the nanotip. A transfer…
The relaxation dynamics of correlated electron transport (ET) along molecular chains is studied based on a substantially improved numerically exact path integral Monte Carlo (PIMC) approach. As archetypical model we consider a Hubbard chain…
Interactions between electrons in solids are often behind exciting novel effects such as ferromagnetism, antiferromagnetism and superconductivity. All these phenomena break away from the single-electron picture, instead having to take into…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
We study contact effects on electron transport across a molecular wire sandwiched between two semi-infinite (carbon) nanotube leads as a model for nanoelectrodes. Employing the Landauer scattering matrix approach we find that the…
The late-time dynamics of quantum many-body systems is organized in distinct dynamical universality classes, characterized by their conservation laws and thus by their emergent hydrodynamic transport. Here, we study transport in the…
The linear conductance of a molecular conductor oscillating between two metallic leads is investigated numerically both for Hubbard interacting and noninteracting electrons. The molecule-leads tunneling barriers depend on the molecule…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
Charge and heat transport through a single molecule tunnel-coupled to external normal electrodes have been studied. The molecule with sufficiently strong interaction between lectrons and vibrational internal degrees of freedom can be…
Coherent collective dynamics of strongly interacting qubits are a central resource in quantum information science, with applications from quantum computing and simulation to metrology. While electronic spins interact strongly via dipolar…
First-principle approaches for phonon-limited electronic transport are typically based on many-body perturbation theory and transport equations. With that, they rely on the validity of the quasi-particle picture for electrons and phonons,…