Related papers: Locality of correlation in density functional theo…
The Thomas-Fermi (TF) approximation for the static dielectric constant of a three-dimensional electron liquid can be derived from minimizing the TF local-density approximation for the kinetic-energy functional. Here we show that this…
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…
Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a path. Here I use the Hohenberg-Kohn theorems and the definition of…
Density Functional Theory has long struggled to obtain the exact exchange-correlational (XC) functional. Numerous approximations have been designed with the hope of achieving chemical accuracy. However, designing a functional involves…
In this paper, we investigate how nonlocal correlations affect, selectively, the physics of correlated electrons over different energy scales, from the Fermi level to the band-edges. This goal is achieved by applying a diagrammatic…
We investigate a semiclassical momentum density energy functional for atoms and show that it yields the same value as the well-known Thomas-Fermi functional. In fact, we show an explicit relation between the minimizers of the two…
The known and usable truly nonlocal functionals for exchange-correlation energy of the inhomogeneous electron gas are the ADA (average density approximation) and the WDA (weighted density approximation). ADA, by design, yields the correct…
In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of…
The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of…
One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…
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…
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…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
We consider models of open quantum spin systems with irreversible dynamics and show that general quasi-locality results for long-range models, e.g. as proven for the Heisenberg dynamics associated to quantum systems in [27], naturally…
Within density-functional theory, the local-density approximation (LDA) correlation functional is typically built by fitting the difference between the near-exact and Hartree-Fock (HF) energies of the uniform electron gas (UEG), together…
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,…
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…
One-dimensional multi-component Fermi or Bose systems with strong zero-range interactions can be described in terms of local exchange coefficients and mapping the problem into a spin model is thus possible. For arbitrary external confining…
Core-polarization interactions are investigated in low-energy electron elastic scattering from the atoms In,Sn,Eu,Au and At through the calculation of their electron affinities. The complex angular momentum method wherein is embedded the…
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…