Related papers: First-principles many-body models for electron tra…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
Molecular nanomagnets are compounds characterized by a high-spin magnetic core that is protected by organic ligands. They have recently gained attention as potential quantum information carriers in solid-state quantum computing platforms,…
Two-dimensional (2D) nanoparticle films are a new class of materials with interesting physical properties and applications ranging from nanoelectronics to sensing and photonics. The importance of conducting nanoparticle films makes the…
Understanding the electron dynamics and transport in metallic and semiconductor nanostructures -- such as metallic nanoparticles, thin films, quantum wells and quantum dots -- represents a considerable challenge for today's condensed matter…
Effect of the spin-involved interaction of electrons with impurity atoms or defects to the transport properties of a two-dimensional electron gas is described by using a simplifying two-component model. Components representing spin-up and…
We present a first-principles numerical implementation of Landauer formalism for electrical transport in nanostructures characterized down to the atomic level. The novelty and interest of our method lies essentially on two facts. First of…
The electron transport in a four-terminal nanodevice consisting of two crossed nanotubes is investigated in the framework of the Landauer-Buttiker formalism. The evident formula for the ballistic conductance of the device is found using a…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
We theoretically show that intriguing features of coherent many-body physics can be observed in electron transport through a quantum dot (QD). We first derive a master equation based framework for electron transport in the Coulomb-blockade…
Recent developments of experimental techniques in the field of ultra-cold gases open a path to study the crossover from 'few' to 'many' on the quantum level. In this case, accurate description of inter-particle correlations is very…
A theoretical model of a single molecule coupled to many vibronic modes is presented. At low energies, transport is dominated by electron-vibron processes where transfer of an electron through the dot is accompanied by the…
A theoretical model of a single molecule coupled to many vibronic modes is presented. At low energies, transport is dominated by electron-vibron processes where transfer of an electron through the dot is accompanied by the…
A time-dependent approach is used to explore inelastic effects during electron transport through few-level systems. We study a tight-binding chain with one and two sites connected to vibrations. This simple but transparent model gives…
We explore multi-terminal quantum transport through a benzene molecule threaded by an Aharonov-Bohm flux $\phi$. A simple tight-binding model is used to describe the system and all the calculations are done based on the Green's function…
The transport through a quantum-scale device may be characterized by the transmission eigenvalues. These values constitute a junction PIN code where, for example, in single-atom metallic contacts the number of transmission channels is also…
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…
Single-electron circuits of the future, consisting of a network of quantum dots, will require a mechanism to transport electrons from one functional part to another. For example, in a quantum computer[1] decoherence and circuit complexity…
We investigate the quantum transport dynamics of electrons in a multi-path Aharonov-Bohm interferometer comprising several parallel graphene nanoribbons. At low magnetic field strengths, the conductance displays a complex oscillatory…
Scanning tunneling microscopy (STM) has been a fundamental tool to characterize many-body effects in condensed matter systems, from extended solids to quantum dots. STM of molecules decoupled from the supporting conductive substrate has the…
We present a flexible and effective ab-initio scheme to build many-body models for molecular nanomagnets, and to calculate magnetic exchange couplings and zero-field splittings. It is based on using localized Foster-Boys orbitals as…