Related papers: Towards a description of the Kondo effect using ti…
At zero temperature, the Landauer formalism combined with static density functional theory is able to correctly reproduce the Kondo plateau in the conductance of the Anderson impurity model provided that an exchange-correlation potential is…
Friedel's sum rule provides an explicit expression for a conductance functional, $\mathcal{G}[n]$, valid for the single impurity Anderson model at zero temperature. The functional is special because it does not depend on the interaction…
Transport through an Anderson junction (two macroscopic electrodes coupled to an Anderson impurity) is dominated by a Kondo peak in the spectral function at zero temperature. The exact single-particle Kohn-Sham potential of density…
Low-temperature electronic conductance in nanocontacts, scanning tunneling microscopy (STM), and metal break junctions involving magnetic atoms or molecules is a growing area with important unsolved theoretical problems. While the detailed…
We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with…
We have recently put forward a steady-state density functional theory (i-DFT) to calculate the transport coefficients of quantum junctions. Within i-DFT it is possible to obtain the steady density on and the steady current through an…
The effects of finite temperature in transport through nanoscopic systems exhibiting uniaxial magnetic anisotropy D, such as molecular magnets, adatoms, or quantum dots side-coupled to a large spin are analyzed in the Kondo regime. The…
The Kondo effect describes the scattering of conduction electrons by magnetic impurities, manifesting as an electronic resonance at the Fermi energy with a distinctive temperature evolution. In this letter, we present a critical evaluation…
The recently proposed density functional theory for steady-state transport (i-DFT) is extended to include temperature gradients between the leads. Within this framework, a general and exact expression is derived for the linear Seebeck…
We explore the finite bias DC differential conductance of a correlated quantum dot under the influence of an AC field, from the low-temperature Kondo to the finite temperature Coulomb blockade regime. Real-time simulations are performed…
We introduce a method to carry out zero-temperature calculations within density functional theory (DFT) but without relying on the Born-Oppenheimer (BO) approximation for the ionic motion. Our approach is based on the finite-temperature…
The Fano-Kondo effect in zero-bias conductance is investigated based on a theoretical model for the T-shaped quantum dot. The conductance as a function of the gate voltage is generally characterized by a Fano asymmetric parameter q. With…
The Kohn-Sham approach to time-dependent density-functional theory (TDDFT) can be formulated, in principle exactly, by invoking the force-balance equation for the density, which leads to an explicit expression for the exchange-correlation…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
We review the progress that has been recently made in the application of time-dependent density functional theory to thermoelectric phenomena. As the field is very young, we emphasize open problems and fundamental issues. We begin by…
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…
The influence of high-frequency fields on quantum transport through a quantum dot is studied in the low-temperature regime. We generalize the non crossing approximation for the infinite-U Anderson model to the time-dependent case. The dc…
Given the time-evolution of an electron charge density, the local potential in Kohn-Sham time-dependent density functional theory (KS-TDDFT) can be modeled as a sum of instantaneous and dynamic contributions by assuming a certain form of…
We consider a strongly interacting quantum dot connected to two leads held at quite different temperatures. Our aim is to study the behavior of the Kondo effect in the presence of large thermal biases. We use three different approaches,…
We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…