Related papers: Towards a description of the Kondo effect using ti…
We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory (DFT)…
We investigate the properties of the molecular quantum dot (Holstein-Anderson) model using numerical and analytical techniques. Path integral Monte Carlo simulations for the cumulants of the distribution function of the phonon coordinate…
The Ziman formulation of electrical conductivity is tested in warm and hot dense matter using the pseudo-atom molecular dynamics method. Several implementation options that have been widely used in the literature are systematically tested…
We theoretically and experimentally study the universal scaling property of the spin-1/2 Kondo state in the magnetic field dependence of bias-voltage linear conductance through a quantum dot at low temperatures. We discuss an efficient and…
We consider transport through quantum dots with two tunneling paths. Interference between paths gives rise to Fano resonances exhibiting Kondo-like physics. In studying such quantum dots, we employ a generalized Anderson model which we…
An approximate solution to the time-dependent density functional theory (TDDFT) response equations for finite systems is developed, yielding corrections to the single-pole approximation. These explain why allowed Kohn-Sham transition…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
In this work we exploit the integrability of the two-lead Anderson model to compute transport properties of a quantum dot, in and out of equilibrium. Our method combines the properties of integrable scattering together with a…
We study the current through a quantum wire side coupled to a quantum dot, and compare it with the case of an embedded dot. The system is modeled by the Anderson Hamiltonian for a linear chain, with one atom either coupled to (side-dot) or…
Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
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…
We study the thermopower and some related transport quantities due to the orbital Kondo effect in a single quantum dot system with a finite value of Coulomb repulsion by means of the noncrossing approximation applied to the multiorbital…
The tunneling conductance is calculated as a function of the gate voltage in wide temperature range for the single quantum dot systems with Coulomb interaction. We assume that two orbitals are active for the tunneling process. We show that…
We study the zero-bias conductance through the system of two quantum dots, one of which is embedded directly between the source and drain electrodes, while the second dot is side-coupled to the first one through a tunneling junction.…
Using different techniques, and Fermi-liquid relationships, we calculate the variation with applied magnetic field (up to second order) of the zero-temperature equilibrium conductance through a quantum dot described by the impurity Anderson…
An effective model that describes the Kondo effect due to a point defect in graphene is developed, taking account of the electronic state and the lattice structure of the defect. It is shown that this model can be transformed into a…
Pairing the accuracy of Kohn-Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic Density Functional Theory (mDFT) achieves a favorable computational scaling with system…