Related papers: Simple exchange hole models for long-range-correct…
In models where dark matter and dark energy interact non-minimally, the total amount of matter in a fixed comoving volume may vary from the time of recombination to the present time due to energy transfer between the two components. This…
A long-standing puzzle in density-functional theory is the issue of the long-range behavior of the Kohn-Sham exchange-correlation potential at metal surfaces. As an important step towards its solution, it is proved here, through a rigurouos…
In recent work, generalized gradient approximations (GGA's) have been constructed from the energy density of the Airy gas for exchange but not for correlation. We report the random phase approximation (RPA) conventional correlation energy…
Recently, Tao and Mo developed a new nonempirical semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density matrix expansion corrected to reproduce the fourth-order gradient expansion…
The formalism developed in Refs.~\cite{Guo:2023ecc,Guo:2024zal,Guo:2024pvt} that relates the integrated correlation functions for a trapped system to the infinite volume scattering phase shifts through a weighted integral is further…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
The homogeneous electron gas is one of the most studied model systems in condensed matter physics. It is also at the basis of the large majority of approximations to the functionals of density functional theory. As such, its…
A model of spinless interacting electrons in presence of randomness is examined using an extended dynamical mean-field formulation. When the interaction strength is large as compared to the Fermi energy, a low temperature glassy phase is…
Several semilocal exchange potentials usually employed in the framework of density-functional theory (DFT) are tested and compared with their exact counterpart, the exchange Optimized Effective Potential (OEP), as applied to the…
The correct use of energy-dependent single-particle level (s.p.l.) densities within particle-hole state densities based on the equidistant spacing model (ESM) is analysed. First, an analytical expression is obtained following the…
The correlation energies of the helium isoelectronic sequence and of Hooke's atom isoelectronic sequence have been evaluated using an assortment of local, gradient and meta-gradient density functionals. The results are compared with the…
The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…
The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction…
The exchange energy, i.e. the splitting $\Delta E$ between gerade and ungerade states in the hydrogen molecule has proven very difficult in numerical calculation at large internuclear distances $R$, while known results are sparse and highly…
We present a controlled method for computing the exchange coupling in correlated one-dimensional electron systems based on the relation between the exchange constant and the pair-correlation function of spinless electrons. This relation is…
We study the energetic properties of finite but internally homogeneous D-dimensional electron droplets in the strict-correlation limit. The indirect Coulomb interaction is found to increase as a function of the electron number, approaching…
Motivated by the considerable importance of material properties in modern condensed matter physics research, and using techniques of the $N_{e}$ -electron systems in terms of the electron density $n_{\sigma e}\left( r\right) $ needed to…
A simple and completely general representation of the exact exchange-correlation functional of density-functional theory is derived from the universal Lieb-Oxford bound, which holds for any Coulomb-interacting system. This representation…
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 introduce a novel non-local ingredient for the construction of exchange density functionals: the reduced Hartree parameter, which is invariant under the uniform scaling of the density and represents the exact exchange enhancement factor…