Related papers: Ab initio calculations of longitudinal electrical …
We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham…
We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…
We present full quantum mechanical conductance calculations of a quantum point contact (QPC) performed in the framework of the density functional theory (DFT) in the local spin-density approximation (LDA). We show that a spin-degeneracy of…
We show how effective-potential path-integrals methods, stemming on a simple and nice idea originally due to Feynman and successfully employed in Physics for a variety of quantum thermodynamics applications, can be used to develop an…
Since any realistic electronic device has some degree of disorder, predicting disorder effects in quantum transport is a critical problem. Here we report the theory of nonequilibrium coherent potential approximation (NECPA) for analyzing…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
A first principles density functional based linear response theory (the so called Density Functional Perturbation theory \cite{dfpt}) has been combined separately with two recently developed formalism for a systematic study of the lattice…
EPW is an open-source software for $\textit{ab initio}$ calculations of electron-phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally-localized Wannier functions to…
We derive analytical expressions for chemical potentials within the random phase approximation (RPA), equivalently the $GW$ energy functional evaluated using non interacting Green's functions ($G_s$). The chemical potential is obtained…
First-principles dynamical CPA (Coherent-Potential Approximation) for electron correlations has been developed further by taking into account higher-order dynamical corrections with use of the asymptotic approximation. The theory is applied…
A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…
The electrical {\em dc}-conductivity of disordered, non-interacting electrons is calculated in the asymptotic limit of high lattice dimensions $d\to \infty$. To go beyond the lowest-order contribution in the expansion parameter $1/d$ of the…
The conductivity of an electron gas can be alternatively calculated either from the current--current or from the density--density correlation function. Here, we compare these two frequently used formulations of the Kubo formula for the…
The excited state electronic structure of $\pi$ conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory (TD-DFT) approaches. The theoretical fluorescence spectra are analyzed in terms of…
For many years the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) has been widely used to describe the electronic structure of disordered systems based upon a first-principles description of the crystal potential.…
In this article we study the electrical conductivity in QED using the resummed 3PI effective action. We work to 3-loop order in the effective action. We show that the resulting expression for the conductivity is explicitly gauge invariant,…
We present here a calculation of the configuration averaged optical conductivity of random binary alloys CuAu and AgAu. Our formulation is based on the augmented space formalism proposed by Mookerjee [J. Phys. C : Solid State Phys. {\bf 6}…
We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In…
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…
The complex absorbing potential (CAP) formalism has been successfully employed in various wavefunction-based methods to study electronic resonance states. In contrast, Green's function-based methods are widely used to compute ionization…