Related papers: Exchange-correlation functionals of i-DFT for asym…
With non-invasive methods, we investigate ground and excited states of a lateral quantum dot. Charge detection via a quantum point contact is used to map the dot dynamics in a regime where the current through the dot is too low for…
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…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…
Diffusion is a dissipative transport phenomenon ubiquitously present in nature. Its details can now be analysed with modern effective field theory (EFT) techniques that use the closed-time-path (or Schwinger-Keldysh) formalism. We discuss…
We present a detailed study of different exchange-correlation (xc) functionals in describing the dynamical properties of finite systems. For that purpose, we calculated the static polarizabilities, ionization potentials and optical…
For adjusting the charging state of a molecular metal complex in the context of a density functional theory description of coherent electron transport through single molecule junctions, we correct for self interaction effects by fixing the…
We analyze and clarify the transport properties of a one-dimensional metallic nanoparticle array with interaction between charges restricted to charges placed in the same conductor. We study the threshold voltage, the I-V curves and the…
As density functional theory conventionally assumes that the density of a chosen model system (e.g., the Kohn-Sham system) is the same as the exact one, one might expect that approximations to the exact density introduce supplementary…
Transport through a one--dimensional wire of interacting electrons connected to semi--infinite leads is investigated using a bosonization approach. An incident electron is transmitted as a sequence of partial charges. The dc conductance is…
We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…
This article shows the interfacial relation in electrodynamics shall be corrected in discrete grid form which can be seen as certain numerical dispersion beyond the usual bulk type. Furthermore we construct a lossy conductor model to…
Static correlation is a difficult problem for density-functional theory (DFT) as it arises in cases of degenerate or quasi-degenerate states where a multideterminantal wave function provides the simplest reasonable first approximation to…
A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, multiradicals, and reaction barriers. Recently, we combined…
We study the differential conductance, spectral density and magnetization, for a quantum dot coupled to two conducting leads as a function of bias voltage, magnetic field and temperature. The system is modeled with the Anderson model solved…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…
Quasi-static transport measurements are employed to characterize a few electron quantum dot electrostatically defined in a GaAs/AlGaAs heterostructure. The gate geometry allows observations on one and the same electron droplet within a wide…
We investigate the spectral and transport properties of parallel double-quantum-dot (DQD) system with interdot tunneling coupling in both the equilibrium and nonequilibrium cases. The special geometry of DQD system is considered, in which…
Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…
We calculate the non-equilibrium electronic transport properties of a one-dimensional interacting chain at half filling, coupled to non-interacting leads. The interacting chain is initially in a Mott insulator state that is driven out of…