Related papers: Thermoelectric transport within density functional…
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 single-impurity Anderson model is studied within the i-DFT framework, a recently proposed extension of density functional theory (DFT) for the description of electron transport in the steady state. i-DFT is designed to give both the…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…
The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and non-equilibrium Keldysh theory. The additional two terminals lead to new properties, including a…
In this paper, we examine the conditions under which the nonlinear transport theory is inescapable, when a correlated quantum dot is symmetrically coupled to two leads submitted to temperature and voltage biases. By detailed numerical…
We display an interesting sum rule for the dynamical thermal conductivity for many standard models of condensed matter in terms of the expectation of a thermal operator. We present the thermal operator for several model systems of current…
We consider tunneling transport through a Mn$_{12}$ molecular magnet using spin density functional theory. A tractable methodology for constructing many-body wavefunctions from Kohn-Sham orbitals allows for the determination of…
A recently developed formalism in which Kohn-Sham calculations are combined with an ``average pair density functional theory'' is reviewed, and some new properties of the effective electron-electron interaction entering in this formalism…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…
The transport coefficients of the Anderson model require knowledge of both the temperature and frequency dependence of the single--particle spectral densities and consequently have proven difficult quantities to calculate. Here we show how…
Molecular dynamics (MD) simulations are used to calculate transport coefficients in a two-component plasma interacting through a repulsive Coulomb potential. The thermal conductivity, electrical conductivity, electrothermal coefficient,…
We investigate nonlinear thermoelectric transport through quantum impurity systems with strong on-site interactions. We show that the steady-state transport through interacting quantum impurities in contact with electron reservoirs at…
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…
The density functional theory is extended to account for self-bound systems. To this end the Hohenberg-Kohn theorem is formulated for the intrinsic density and a Kohn-Sham like procedure for an $N$--body system is derived using the…
The density-functional (DF) theory provides a simple method for calculating the properties of an interacting system under an external potential by associating it with a corresponding non-interacting system. Here, we find some relations in…
A recently proposed analytical solution for the equations of motion of the one-body Green function of the double quantum dot is extended to the out-of-equilibrium situation. By solving a linear system for the density correlators, not only…
Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…
We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…
We investigate theoretically the thermoelectric transport through a circuit implementation of the three-channel "charge" Kondo model quantum simulator [Z. Iftikhar et al., Science 360, 1315 (2018)]. The universal temperature scaling law of…