Related papers: Identities for density functionals linking functio…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
We present a general approach for the construction of the exact local-energy-density functionals for a uniform N-dimensional electronic system in a magnetic field. For arbitrary dimension, we obtain explicit expressions for the matter,…
Density functional theory provides the most widespread framework for the realistic description of the electronic structure of solids, but the description of strongly-correlated systems has remained so far elusive. Here we consider a…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
Density functional approximations to the exchange-correlation energy of Kohn-Sham theory, such as the local density approximation and generalized gradient approximations, lack the well-known integer discontinuity, a feature that is critical…
Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…
We develop an ensemble density functional theory for the fractional quantum Hall effect using a local density approximation. Model calculations for edge reconstructions of a spin-polarized quantum dot give results in good agreement with…
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…
I describe the foundation of a Density Functional Theory approach to include pairing correlations, which was applied to a variety of systems ranging from dilute fermions, to neutron stars and finite nuclei. Ground state properties as well…
A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…
Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range…
Density functional theory stems from the Hohenberg-Kohn-Sham-Mermin (HKSM) theorem in the grand canonical ensemble (GCE). However, as recent work shows, although its extension to the canonical ensemble (CE) is not straightforward, work in…
Density functional methods were developed, in which the Coulomb electron-electron interaction is split into a long- and a short-range part. In such methods, one term is calculated using traditional density functional approximations, like…
The adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The…
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…
The framework of nuclear energy density functionals is applied to a study of the formation and evolution of cluster states in nuclei. The relativistic functional DD-ME2 is used in triaxial and reflection-asymmetric relativistic…
We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
We report the bulk and surface properties of lithium computed within a full potential LCGTO formalism using both density functional theory and the Hartree-Fock approximation. We examine the convergence of computed properties with respect to…