Related papers: Identity for the DFT correlation functional
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
Standard approximations for the exchange-correlation functional have been found to give big errors for the linearity condition of fractional charges, leading to delocalization error, and the constancy condition of fractional spins, leading…
In this sequel to our work on triply excited hollow resonances in three-electron atomic systems, a density functional theory (DFT)-based formalism is employed to investigate similar resonances in Li-isoelectronic series (Z=4--10). A…
The ground-state properties of C$_{20}$ fullerene clusters are determined in the framework of the Hubbard model by using lattice density-functional theory (LDFT) and scaling approximations to the interaction-energy functional. Results are…
To address the impact of electron correlations in the linear and non-linear response regimes of interacting many-electron systems exposed to time-dependent external fields, we study one-dimensional (1D) systems where the interacting problem…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
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…
We obtain the conductance of a system of electrons connected to leads, within time-dependent density-functional theory, using a direct relation between the conductance and the density response function. Corrections to the non-interacting…
Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been…
We derive a formula for the electric polarization of interacting insulators, expressed in terms of the full Green's and vertex functions. We exemplify this method in the half-filled ionic Hubbard model treated within dynamical mean field…
Using time-dependent current-density functional theory, we derive analytically the dynamical exchange-correlation correction to the DC conductance of nanoscale junctions. The correction pertains to the conductance calculated in the…
Recent progress in the field of (time-independent) ensemble density-functional theory (DFT) for excited states are reviewed. Both Gross-Oliveira-Kohn (GOK) and $N$-centered ensemble formalisms, which are mathematically very similar and…
We investigate the coupled dynamics of concentration and charge in asymmetric 1:1 electrolytes, focusing on the interplay between diffusion asymmetry and external electric fields. Using Brownian dynamics simulations and linearized…
We calculate the `exact' potential corresponding to a one-dimensional interacting system of two electrons with a specific, tailored density. We use one-dimensional density-functional theory with a local-density approximation (LDA) on the…
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 introduce a short-range correlation density functional defined with respect to a multi-determinantal reference which is meant to be used in a multi-determinantal extension of the Kohn-Sham scheme of density functional theory based on a…
A real-space representation of the current response of many-electron systems with possible applications to x-ray nonlinear spectroscopy and magnetic susceptibilities is developed. Closed expressions for the linear, quadratic and third-order…
Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…
The nature of electron correlations in bilayer graphene has been investigated. An analytic expression for the radial distribution function is derived for an ideal electron gas and the corresponding static structure factor is evaluated. We…
I summarize Density Functional Theory (DFT) in a language familiar to quantum field theorists, and introduce several apparently novel ideas for constructing {\it systematic} approximations for the density functional. I also note that, at…