Related papers: Optimal-transport formulation of electronic densit…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
An electron propagating through a solid carries spin angular momentum in addition to its mass and charge. Of late there has been considerable interest in developing electronic devices based on the transport of spin, which offer potential…
Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
Quantum transport can be simulated with ultracold atoms by employing spin superpositions of fermions interacting with spin-dependent potentials. Here we first extend this scheme to an arbitrary number of spin components so as to allow…
We study interaction corrections to the thermoelectric transport coefficient $\alpha$ and the thermopower $S$ in the two-dimensional disordered electron gas with long-range Coulomb interactions. To this end, we analyze the heat…
We revisit the duality theorem for multimarginal optimal transportation problems. In particular, we focus on the Coulomb cost. We use a discrete approximation to prove equality of the extremal values and some careful estimates of the…
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…
In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…
Transport of charge carriers in mechanically soft semiconductors is mainly limited by their interaction with slow intermolecular phonons. Carrier motion exhibits a crossover from superdiffusive to subdiffusive, producing a distinct…
The equation of motion method (EOM) is one of the approximations to calculate transport coefficients of interacting electron systems. The method is known to be useful to examine high-temperature properties. However, sometimes a naive…
A conceptual difficulty in formulating the density functional theory of the fractional quantum Hall effect is that while in the standard approach the Kohn-Sham orbitals are either fully occupied or unoccupied, the physics of the fractional…
Transport equations for autonomous driven Fermionic quantum systems are derived with the help of statistical assumptions and of the Markov approximation. The statistical assumptions hold if the system consists of subsystems within which…
Density functional methods were developed, in which the Coulomb electron-electron interaction is split into a long- and a short-range part. In such methods, one term is calculated using traditional density functional approximations, like…
We propose a practical approximation to the exchange-correlation functional of (time-dependent) density functional theory for many-electron systems coupled to photons. The (time non-local) optimized effective potential (OEP) equation for…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain an accurate neural network-based exchange and correlation (XC) functional of the electronic density. The functional is optimized…
Charge and spin density distributions are studied within a nano-ring structure endowed with Rashba and Dresselhaus spin orbit coupling (SOI). For a small number of interacting electrons, in the presence of an external magnetic field, the…