相关论文: DFT-based transport calculations, Friedel's sum ru…

Multi-band Gutzwiller-correlated wave functions reconcile the contrasting concepts of itinerant band electrons versus electrons localized in partially filled atomic shells. The exact evaluation of these variational ground states in the…

We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…

Linear conductance through a quantum dot is calculated under a finite magnetic field using the modified perturbation theory. The method is based on the second-order perturbation theory with respect to the Coulomb repulsion, but the…

We study the effect of a magnetic field on the conductance through a strongly interacting quantum dot by using the finite temperature extension of Wilson's numerical renormalization group method to dynamical quantities. The quantum dot has…

Recent experiments have probed quantum dots through transport measurements in the regime where they are described by a two lead Anderson model. In this paper we develop a new method to analytically compute for the first time the…

This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…

The widely-used Kohn-Sham implementation of density functional theory (DFT) maps a system of interacting electrons onto an auxiliary non-interacting one and is presumably inaccurate for strongly correlated materials. We present a concrete…

Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…

The zero-temperature magnetic field-dependent conductance of electrons through a one-dimensional non-interacting tight-binding chain with an interacting {\it side} dot is reviewed and analized further. When the number of electrons in the…

Accurate prediction of electron transport coefficients is crucial for understanding warm dense matter. Utilizing the density functional theory (DFT) with the Kubo-Greenwood formula is widely used to evaluate the electrical and thermal…

Accurate numerical results are derived for transport properties of Kondo impurity systems with potential scattering and orbital degeneracy. Using the continuous-time quantum Monte Carlo (CT-QMC) method, static and dynamic physical…

We analyze universal transport properties of a strongly interacting quantum dot in the Kondo regime when the quantum dot is placed in an external magnetic field. The quantum dot is described by the asymmetric Anderson model with the spin…

The experimental value for the zero bias conductance of organic molecules coupled by thiol-groups to gold electrodes tends to be much smaller than the theoretical result based on density functional theory (DFT) calculations, often by orders…

We calculate the conductance through a quantum dot weakly coupled to metallic leads, modeled by the spin-1/2 Anderson model with finite Coulomb repulsion $U$. We adopt the non-crossing approximation method in its finite-$U$ extension…

Multi-terminal transport setups allow to realize more complex measurements and functionalities (e.g., transistors) of nanoscale systems than the simple two-terminal arrangement. Here the steady-state density functional formalism (i-DFT) for…

A hybrid Kohn-Sham Density Functional Theory (KS-DFT) and 1-electron Reduced Density Matrix Functional Theory (1-RDMFT) has recently been developed to describe strongly correlated systems at mean-field computational cost. This approach…

We discuss the temperature-dependent thermoelectric transport properties of semiconductor nanostructures comprising a quantum dot coupled to quantum wires: the thermal dependence of the electrical conductance, thermal conductance, and…

I discuss thermoelectric properties of a quantum dot coupled to one normal and one superconducting lead in the presence of Kondo effect and Andreev scattering. I will focus on conductance, thermal conductance, thermopower and related…

We describe linear and nonlinear transport across a single impurity Anderson model quantum dot with intermediate coupling to the leads, i.e., with tunnel coupling of the order of the thermal energy k_B T. The coupling is large enough that…

We revisited the scaling behavior of the transport properties of a quantum dot system described by the spin-1/2 Anderson model using analytical methods. In the low temperature limit we show that the conductance has a universal behavior with…