Related papers: Nonequilibrium Anderson model made simple with den…
We construct the boundary conformal field theory that describes the low-temperature behavior of the two-channel Anderson impurity model. The presence of an exactly marginal operator is shown to generate a line of stable fixed points…
Density of states, dynamic (optical) conductivity and phase diagram of strongly correlated and strongly disordered paramagnetic Anderson-Hubbard model are analyzed within the generalized dynamical mean field theory (DMFT+\Sigma…
We introduce 'single-particle-exact density functional theory' (1pEx-DFT), a novel density functional approach that represents all single-particle contributions to the energy with exact functionals. Here, we parameterize interaction energy…
Steady-state density functional theory, called i-DFT, is employed to compute spectral and transmission properties of general interacting nanoscale regions coupled to electronic reservoirs. Exchange-correlation functionals are constructed…
One of the main open problems in the field of transport in strongly interacting nanostructures is the understanding of currents beyond the linear response regime. In this work, we consider the single-impurity Anderson model and use the…
We present a functional interpolation approach within the auxiliary master equation framework to efficiently and accurately solve correlated impurity problems in nonequilibrium dynamical mean-field theory (DMFT). By leveraging a near-exact…
Odd diffusion breaks time-reversal symmetry in overdamped systems through transverse probability currents while preserving equilibrium steady states. In this work, we develop a dynamical density functional theory (DDFT) for dense…
In order to describe the nonisothermal dynamics of two-phase flows or binary mixtures such as colloidal suspensions consisting of colloidal particles and solvent on a microscopic level, we derive a new extended dynamical density functional…
We calculate the width $2\Delta_{\text{CT}}$ and intensity of the charge-transfer peak (the one lying at the on-site energy $E_d$) in the impurity spectral density of states as a function of $E_d$ in the SU($N$) impurity Anderson model…
The classical Density Functional Theory (DFT) is introduced as an application of entropic inference for inhomogeneous fluids at thermal equilibrium. It is shown that entropic inference reproduces the variational principle of DFT when…
We introduce a method for the estimation of uncertainties in density-functional-theory (DFT) calculations for atomistic systems. The method is based on the construction of an uncertainty-aware functional distribution (UAFD) in a space…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
We derive the transport properties of a quantum dot subject to a source-drain bias voltage at zero temperature and magnetic field. Using the Scattering Bethe Anstaz, a generalization of the traditional Thermodynamic Bethe Ansatz to open…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
Numerical methods capable of handling nonequilibrium impurity models are essential for the study of transport problems and the solution of the nonequilibrium dynamical mean field theory (DMFT) equations. In the strong correlation regime,…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
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…
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
Low-temperature electronic conductance in nanocontacts, scanning tunneling microscopy (STM), and metal break junctions involving magnetic atoms or molecules is a growing area with important unsolved theoretical problems. While the detailed…