Related papers: Local density approximation for long-range or for …

We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…

The motion of an electron in an image field and a blocking electric field is considered in semiclassical approximation. An exact analytical expression is found for the density of the energy spectrum of states. The dependence of spectral…

A cardinal obstacle to understanding and predicting quantitatively the properties of solids and large molecules is that, for these systems, it is very challenging to describe beyond the mean-field level the quantum-mechanical interactions…

We propose and investigate a procedure to measure, at least in principle, a positive quantum version of the local kinetic energy density. This procedure is based, under certain idealized limits, on the detection rate of photons emitted by…

Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work,…

There is a number of explicit kinetic energy density functionals for non-interacting electron systems that are obtained in terms of the electron density and its derivatives. These semilocal functionals have been widely used in the…

We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…

A sufficiently damped iteration of the Kohn-Sham equations with the exact functional is proven to always converge to the true ground-state density, regardless of the initial density or the strength of electron correlation, for finite…

We present a new ab initio method for calculating effective onsite Coulomb interactions of itinerant and strongly correlated electron systems. The method is based on constrained local density functional theory formulated in terms of…

We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…

Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…

The influence of a chemically or electrically heterogeneous distribution of interaction sites at a planar substrate on the number density of an adjacent fluid is studied by means of classical density functional theory (DFT). In the case of…

Excitonic effects in metals are commonly supposed to be weak, because the Coulomb interaction is strongly screened. We investigate the low-density regime of the homogeneous electron gas, where low-energy collective excitations and ghost…

While ab initio many-body techniques have been able to successfully describe the properties of light and intermediate mass nuclei based on chiral effective field theory interactions, neutron-rich nuclei still remain out of reach for these…

Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…

Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system. An important exact constraint for the construction of…

The Breit correction, the finite-light-speed correction for the Coulomb interaction of the electron-electron interaction in $ O \left( 1/ c^2 \right) $, is introduced to density functional theory (DFT) based on the non-relativistic…

For the kinetic energy of 1d model finite systems the leading corrections to local approximations as a functional of the potential are derived using semiclassical methods. The corrections are simple, non-local functionals of the potential.…

We derive exact density functionals for systems of hard rods with first-neighbor interactions of arbitrary shape but limited range on a one-dimensional lattice. The size of all rods is the same integer unit of the lattice constant. The…

Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron…