Related papers: Thermoelectric transport within density functional…
The electronic transport properties in the presence of a temperature gradient in disordered systems near the metal-insulator transition [MIT] are considered. The d.c. conductivity $\sigma$, the thermoelectric power $S$, the thermal…
Quantum simulation methods based on density-functional theory are currently deemed unfit to cope with atomic heat transport within the Green-Kubo formalism, because quantum-mechanical energy densities and currents are inherently ill-defined…
We aim at quantitatively determining transport parameters like conductivity, mean free path, etc., for simple models of spatially completely disordered quantum systems, comparable to the systems which are sometimes referred to as Lifshitz…
We present recent advances in Density Functional Theory (DFT) for applications to the field of quantum transport, with particular emphasis on transport through strongly correlated systems. We review the foundations of the popular…
Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias. By using a steady-state…
Aiming at a unified treatment of correlation and inhomogeneity effects in superconductors, Oliveira, Gross and Kohn proposed in 1988 a density functional theory for the superconducting state. This theory relies on the existence of a…
Starting from a general classical model of many interacting particles we present a well defined step by step procedure to derive the continuum-mechanics equations of nonlinear elasticity theory with fluctuations which describe the…
The transport coefficients of the Anderson model are calculated by extending Wilson's NRG method to finite temperature Green's functions. Accurate results for the frequency and temperature dependence of the single--particle spectral…
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…
We self-consistently derive a formalism that couples a Phase Field Crystal (PFC) density field to thermal transport. It yields a theory for non-uniform transient temperature and density evolution, and includes local latent heat release…
We study the quantum electron transport in a one-dimensional interacting electron system, called Schmid model, reformulating the model in terms of the bosonic string theory on a disk. The particle-kink duality of the model is discussed in…
A diagrammatic theory around atomic limit is proposed for normal state of Anderson Impurity Model. The new diagram method is based on the ordinary Wick's theorem for conduction electrons and a generalized Wick's theorem for gtrongly…
The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both…
In this chapter, we provide a review of ground-state Kohn-Sham density-functional theory of electronic systems and some of its extensions, we present exact expressions and constraints for the exchange and correlation density functionals,…
We consider the junction of multiple one-dimensional systems and study how conserved currents transport at the junction. To characterize the transport process, we introduce reflection/transmission coefficients by applying boundary conformal…
In the well-known Kohn-Sham theory in Density Functional Theory, a fictitious non-interacting system is introduced that has the same particle density as a system of $N$ electrons subjected to mutual Coulomb repulsion and an external…
The role of energy exchange between a quantum system and its environment is investigated from the perspective of the Onsager conductance matrix. We consider the thermoelectric linear transport of an interacting quantum dot coupled to two…
Symmetry relations are manifestations of fundamental principles and constitute cornerstones of modern physics. An example are the Onsager relations between coefficients connecting thermodynamic fluxes and forces, central to transport theory…
We develop a theory of thermal transport of weakly interacting electrons in quantum wires. Unlike higher-dimensional systems, a one-dimensional electron gas requires three-particle collisions for energy relaxation. The fastest relaxation is…
It is shown here that Kohn-Sham equations cannot be derived from Hohenberg-Kohn theory without an additional postulate. Assuming that a functional derivative with respect to total electron density exists leads in general to a theory…