Related papers: Thermoelectric transport within density functional…
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…
Approximations to the many-fermion free energy density functional that include the Thomas-Fermi (TF) form for the non-interacting part lead to singular densities for singular external potentials (e.g. attractive Coulomb). This limitation of…
While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory, in recent years a few time-depedent approaches to…
In this work a practical scheme is developed for the first-principles study of time-dependent quantum transport. The basic idea is to combine the transport master-equation with the well-known time-dependent density functional theory. The…
We study the thermoelectric transport properties in the three-dimensional Anderson model of localization near the metal-insulator transition [MIT]. In particular, we investigate the dependence of the thermoelectric power S, the thermal…
We put forward a gauge-invariant theoretical framework for studying time-resolved thermoelectric transport in an arbitrary multiterminal electronic quantum system described by a non-interacting tight-binding model. The system is driven out…
The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…
We study the thermal transport properties in three-dimensional disordered systems close to the metal-insulator transition within linear response. Using a suitable form for the energy-dependent conductivity $\sigma$, we show that the value…
We investigate the thermodynamics of simple (non-interacting) transport models beyond the scope of weak coupling. For a single fermionic or bosonic level -- tunnel-coupled to two reservoirs -- exact expressions for the stationary matter and…
We model a small quantum dot with a magnetic impurity by the Anderson Hamiltonian with a supplementary exchange interaction term. The transport calculations are performed by means of the Green functions within the equation of motion scheme,…
A complete solution to the inverse problem of Kohn-Sham (KS) density functional theory is proposed. Our method consists of two steps. First, the effective KS potential is determined from the ground state density of a given system. Then, the…
We review a recently developed formalism for computing thermoelectric coefficients in correlated matter. The usual difficulties of such a calculation are circumvented by a careful generalization the transport formalism to finite…
In time-dependent density-functional theory, exchange and correlation (xc) beyond the adiabatic local density approximation can be described in terms of viscoelastic stresses in the electron liquid. In the time domain, this leads to a…
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…
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…
We calculate the rate of energy flow between two macroscopic bodies, each in thermodynamic equilibrium at a different temperature, and joined by a weak mechanical link. The macroscopic solids are assumed to be electrically insulating, so…
We use spin-density functional theory to obtain novel expressions for the charge and spin local-field factors of an electron gas in terms of its electron-pair structure factors. These expressions (i) satisfy the compressibility and spin…
We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…
We apply the generalized Boltzmann theory to describe thermoelectric transport properties of monolayer phosphorene in the presence of short- and long-range charged impurity interactions. First, we propose a low-energy Hamiltonian to explore…
We validate the application of our recent orbital-free density functional theory (DFT) approach, [Phys. Rev. Lett. 113, 155006 (2014)], for the calculation of ionic and electronic transport properties of dense plasmas. To this end, we…