Related papers: Exchange-correlation functionals of i-DFT for asym…

We study coherent oscillations in double quantum dots tunnel-coupled to metallic leads by means of full counting statistics of electron transport. If two such systems are coupled by Coulomb interaction, there are in total six (instead of…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

Spin-charge states of correlated electrons in a one-dimensional quantum dot attached to interacting leads are studied in the non-linear transport regime. With non-symmetric tunnel barriers, regions of negative differential conductance…

Two-terminal spintronic devices remain challenging to model under realistic operating conditions, where the interplay of complex electronic structures, correlation effects and bias-driven non-equilibrium dynamics may significantly impact…

A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…

As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…

We simulate the dynamics of a single-electron source, modeled as a quantum dot with on-site Coulomb interaction and tunnel coupling to an adjacent lead, in time-dependent density functional theory. Based on this system, we develop a…

We show that the energy functional of ensemble Density Functional Theory (DFT) [Perdew et al., Phys. Rev. Lett. 49, 1691 (1982)] in systems with attractive interactions is a convex function of the fractional particle number N and is given…

Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…

We investigate the effect of local Coulomb correlations on electronic transport through a variety of coupled quantum dot systems connected to Fermi liquid leads. We use a newly developed functional renormalization group scheme to compute…

We use spin-density-functional theory (SDFT) ab initio calculations to theoretically explore the possibility of achieving useful gate control over exchange coupling between cobalt clusters placed on a graphene sheet. By applying an electric…

The electrostatic gating effects on molecular transistors are investigated using the density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) method. When molecular energy levels are away from the Fermi…

Classical density functional theory (DFT) provides an exact variational framework for determining the equilibrium properties of inhomogeneous fluids. We report a generalization of DFT to treat the non-equilibrium dynamics of classical…

Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…

We present a combined theoretical approach to study the nonequilibrium transport properties of nanoscale systems coupled to metallic electrodes and exhibiting strong electron-phonon interactions. We use the Keldysh Green function formalism…

We investigate the effect of tuning the phonon energy on the correlation effects in models of electron-phonon interactions using DMFT. In the regime where itinerant electrons, instantaneous electron-phonon driven correlations and static…

We study out-of-equilibrium energy flow in a strongly coupled system by using the AdS/CFT correspondence. In particular, we describe the appearance of a steady state connecting two asymptotic equilibrium systems. We obtain results within…

Dynamic dependability models, such as dynamic fault trees (DFTs) and dynamic reliability block diagrams (DRBDs), are introduced to overcome the modeling limitations of traditional models. Recently, higher-order logic (HOL) formalizations of…

Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…

A recently developed approach, conditional probability density functional theory (CP-DFT), yields direct access to the exchange-correlation hole of a system, an important correlation function that is not available from any standard DFT…