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

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…

The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…

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…

According to the Hohenberg-Kohn theorem of density-functional theory (DFT), all observable quantities of systems of interacting electrons can be expressed as functionals of the ground-state density. This includes, in principle, the spin…

With the Finite temperature Density Matrix Renormalization Group method (FT-DMRG), we depeloped a method to calculate thermo-dynamical quantities and the conductance of a quantum dot system. Conductance is written by the local density of…

While in principle exact, Kohn-Sham density functional theory -- the workhorse of computational chemistry -- must rely on approximations for the exchange-correlation functional. Despite staggering successes, present-day approximations still…

We present systematic quantitative description of the magnetoconductance of the split-gate quantum wires. Accounting for the exchange and correlation interactions within the spin density function theory (DFT) leads to the lifting of the…

This is a comprehensive review of the strong-interaction limit of density functional theory. It covers the derivation of the limiting strictly correlated electrons (SCE) functional from exact Hohenberg-Kohn DFT, basic aspects of SCE physics…

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…

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…

In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…

Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…

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…

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…

We investigate finite temperature corrections to the Landauer formula due to electron-electron interaction within the quantum point contact. When the Fermi level is close to the barrier height, the interaction is strongly enhanced due to…

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…

The density functional theory (DFT) is a remarkably successful theory of electronic structure of matter. At the foundation of this theory lies the Kohn-Sham (KS) equation. In this paper, we describe the long-time behaviour of the…

It has long been postulated that within density-functional theory (DFT) the total energy of a finite electronic system is convex with respect to electron count, so that 2 E_v[N_0] <= E_v[N_0 - 1] + E_v[N_0 + 1]. Using the…

Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…

We study electronic transport through a strongly interacting quantum dot by using the finite temperature extension of Wilson's numerical renormalization group (NRG) method. This allows the linear conductance to be calculated at all…