Related papers: Thermoelectric transport within density functional…
We present here novel insight into exchange-correlation functionals in density functional theory, based on the viewpoint of optimal transport. We show that in the case of two electrons and in the semiclassical limit, the exact…
The thermal conductivity of classical multi-component fluids is seemingly affected by the intrinsic arbitrariness in the definition of the atomic energies and it is ill-conditioned numerically, when evaluated from the Green-Kubo theory of…
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…
Effects of collective modes on thermoelectric properties of a charge density system is studied. We derive the temperature dependence of thermoelectric power and thermal conductivity by applying the linear response theory to Fr\"ohlich…
We establish a comprehensive theoretical framework for systems subjected to a static uniform temperature gradient, employing the non-equilibrium Keldysh-Dyson formalism. This framework interprets the statistical force due to the temperature…
A single-term density functional model for nondynamic and strong correlation is presented, based on single-determinant Kohn-Sham density functional theory. It is derived from modeling the adiabatic connection and contains only two nonlinear…
Heat transport in spin-boson systems near the thermal equilibrium is systematically investigated. An asymptotically exact expression for the thermal conductance in a low-temperature regime wherein transport is described via a co-tunneling…
We investigate thermoelectric transport through a SU(N) quantum impurity in the Kondo regime. The strong coupling fixed point theory is described by the local Fermi-liquid paradigm. Using Keldysh technique we analyse the electric current…
Friedel's sum rule provides an explicit expression for a conductance functional, $\mathcal{G}[n]$, valid for the single impurity Anderson model at zero temperature. The functional is special because it does not depend on the interaction…
We present a computationally tractable scheme of time-dependent transport phenomena within open-boundary time-dependent density-functional-theory. Within this approach all the response properties of a system are determined from the…
One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…
The State--Specific Kohn--Sham Density Functional Theory [arXiv:physics/0506037] is used to derive the Kohn-Sham exchange-correlation potential $\vxc$ and exchange-correlation energy $\Eco$ as explicit functionals of $v_s$ and $\phi_1$,…
Multi-terminal transport setups allow to realize more complex measurements and functionalities (e.g., transistors) of nanoscale systems than the simple two-terminal arrangement. Here the steady-state density functional formalism (i-DFT) for…
Using a stochastic quantum approach, we study thermoelectric transport phenomena at low temperatures in disordered electrical systems connected to external baths. We discuss three different models of one-dimensional disordered electrons,…
It is shown that the nonequilibrium steady-state of a phase-coherent conductor can be described by a generalized thermodynamic potential based on the concept of partial densities of states. This is possible due to the fact that dissipation…
We present an \textit{ab initio} theory for superconductors, based on a unique mapping between the statistical density operator at equilibrium, on the one hand, and the corresponding one-body reduced density matrix $\gamma$ and the…
The properties of the Kohn-Sham (KS) exchange potential for open systems in thermodynamical equilibrium, where the number of particles is non-conserved, are analyzed with the Optimized Effective Potential (OEP) method of Density Functional…
Nanoscale electronic transport is of intense technological interest, with applications ranging from semiconducting devices and molecular junctions to charge migration in biological systems. Most explicit theoretical approaches treat…
This article generalizes the notion of the local density of a many-body system to introduce collective coordinates as explicit degrees of freedom. It is shown that the energy of the system can be expressed as a functional of this object.…
We investigate thermally-driven transport of heat and charge in a superconducting single-electron transistor by means of a real-time diagrammatic transport theory. Our theoretical approach allows us to account for strong Coulomb…