Related papers: Coulomb Energy Density Functionals for Nuclear Sys…
We test the Coulomb exchange and correlation energy density functionals of electron systems for atomic nuclei in the local density approximation (LDA) and the generalized gradient approximation (GGA). For the exchange Coulomb energies, it…
The energy density functional (EDF) method is very widely used in nuclear physics, and among the various existing functionals those based on the relativistic Hartree (RH) approximation are very popular because the exchange contributions…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…
The numerical implementation of an exchange-correlation functional is not always an accurate reproduction of its theoretical specification. For example, density functionals for exchange and correlation can be defined by an exchange or…
We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain an accurate neural network-based exchange and correlation (XC) functional of the electronic density. The functional is optimized…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
Implicit and explicit density functionals for the exchange energy in finite two-dimensional systems are developed following the approach of Becke and Roussel [Phys. Rev. A 39, 3761 (1989)]. Excellent agreement for the exchange-hole…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
It seems self-evident that a density functional calculation should be normalized to the number of electrons in the system. We present multiple examples where the accuracy of the approximate energy is improved (sometimes greatly) by…
The relativistic local density approximation (LDA) for the Coulomb exchange functional in nuclear systems is presented. This approximation is composed of the well-known Slater approximation in the non-relativistic scheme and the corrections…
While in principle exact, Kohn-Sham density functional theory -- the workhorse of computational chemistry -- must rely on approximations for the exchange-correlation functional. Despite staggering successes, present-day approximations still…
By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
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…
We analyze a decomposition of the Coulomb electron-electron interaction into a long-range and a short-range part in the framework of density functional theory, deriving some scaling relations and the corresponding virial theorem. We study…