相关论文: Density functional description of Coulomb blockade…
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…
The exact ground-state exchange-correlation functional of Kohn-Sham density functional theory yields the exact transmission through an Anderson junction at zero bias and temperature. The exact impurity charge susceptibility is used to…
In the framework of density functional theory a formalism to describe electronic transport in the steady state is proposed which uses the density on the junction and the {\em steady current} as basic variables. We prove that, in a finite…
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…
The role of the discontinuity of the exchange-correlation potential of density functional theory is studied in the context of electron transport and shown to be intimately related to Coulomb blockade. By following the time evolution of an…
We derive a closed expression for the linear conductance through a quantum dot in the Coulomb-blockade regime in the presence of a constant exchange interaction. With this expression we calculate the temperature dependence of the…
For molecules weakly coupled to leads the exact linear Kohn-Sham (KS) conductance can be orders of magnitude larger than the true linear conductance due to the lack of dynamical exchange-correlation (xc) corrections. In this work we show…
The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron hamiltonian, this same operator…
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…
A new formalism to describe steady-state electronic and thermal transport in the framework of density functional theory is presented. A one-to-one correspondence is proven between the three basic variables of the theory, i.e., the density…
Cotunneling transport through quantum dots weakly coupled to non-collinearly magnetized leads is analyzed theoretically by means of the real-time diagrammatic technique. The electric current, dot occupations, and dot spin are calculated in…
We review the mechanisms of low-temperature electron transport across a quantum dot weakly coupled to two conducting leads. Conduction in this case is controlled by the interaction between electrons. At temperatures moderately lower than…
We study the effect of the exchange interaction on the Coulomb blockade peak height statistics in chaotic quantum dots. Because exchange reduces the level repulsion in the many body spectrum, it strongly affects the fluctuations of the peak…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to construct an approximation for the exchange-correlation term of the Kohn-Sham approach. The resulting exchange-correlation potential is able to…
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…
Current auto- and cross-correlations are studied in a system of two capacitively coupled quantum dots. We are interested in a role of Coulomb interaction in dynamical correlations, which occur outside the Coulomb blockade region (for high…
The Coulomb exchange and correlation energy density functionals for electron systems are applied to nuclear systems. It is found that the exchange functionals in the generalized gradient approximation provide agreements with the exact-Fock…
We investigate the effects of spin-orbit interaction (SOI) on the exchange cotunneling through a spinful Coulomb blockaded quantum dot. In the case of zero magnetic field, Kondo effect is shown to take place via a Kramers doublet and the…
The Seebeck coefficient plays a fundamental role in identifying the efficiency of a thermoelectric device. Its theoretical evaluation for atomistic models is routinely based on Density Functional Theory calculations combined with the…
A long-standing puzzle in density-functional theory is the issue of the long-range behavior of the Kohn-Sham exchange-correlation potential at metal surfaces. As an important step towards its solution, it is proved here, through a rigurouos…