相关论文: The dark side of DFT based transport calculations

Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…

Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…

We formulate and prove an exact relation which expresses the moments of the two-point conductance for an open disordered electron system in terms of certain density correlators of the corresponding closed system. As an application of the…

The fundamental gap is a central quantity in the electronic structure of matter. Unfortunately, the fundamental gap is not generally equal to the Kohn-Sham gap of density functional theory (DFT), even in principle. The two gaps differ…

We review two rigorous results on the transport properties of weakly interacting fermionic systems on $2d$ lattices, in the linear response regime. First, we discuss the universality of the longitudinal conductivity for interacting…

We study the thermal conductivity, at fixed positive temperature, of a disordered lattice of harmonic oscillators, weakly coupled to each other through anharmonic potentials. The interaction is controlled by a small parameter $\epsilon >…

We study the current, the curvature of levels, and the finite temperature charge stiffness, D(T,L), in the strongly correlated limit, U>>t, for Hubbard rings of L sites, with U the on-site Coulomb repulsion and t the hopping integral. Our…

We study the transport properties of disordered two-dimensional electron systems with a perfectly conducting channel. We introduce an asymmetric Chalker-Coddington network model and numerically investigate the point-contact conductance. We…

We provide a short proof of the quantisation of the Hall conductance for gapped interacting quantum lattice systems on the two-dimensional torus. This is not new and should be seen as an adaptation of the proof of [1], simplified by making…

The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…

An approximate analytical scheme of the dynamical mean field theory (DMFT) is developed for the description of the electron (ion) lattice systems with Hubbard correlations within the asymmetric Hubbard model where the chemical potentials…

Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…

Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…

We study finite-frequency transport properties of the double-dot system recently constructed to observe the two-channel Kondo effect [R. M. Potok et al., Nature 446, 167 (2007)]. We derive an analytical expression for the…

We analyze the zero temperature conductance of a parallel T-shaped double quantum dot system. We present an analytical expression for the conductance of the system in terms of the total number of electrons in both quantum dots. Our results…

In transport experiments the quantum nature of matter becomes directly evident when changes in conductance occur only in discrete steps, with a size determined solely by Planck's constant h. The observations of quantized steps in the…

We investigate the low-energy properties of (quasi) helical and fractional helical Luttinger liquids. In particular, we calculate the Drude peak of the optical conductivity, the density of states, as well as charge transport properties of…

Nuclear Density Functional Theory (DFT) plays a prominent role in the understanding of nuclear structure, being the approach with the widest range of applications. Hohenberg and Kohn theorems warrant the existence of a nuclear Energy…

The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…

We study a mixture of strongly interacting bosons and spinless fermions with on-site repulsion in a three-dimensional optical lattice. For this purpose we develop and apply a generalized DMFT scheme, which is exact in infinite dimensions…