Related papers: Simple exchange hole models for long-range-correct…
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…
Exchange hole is the principle constituent in density functional theory, which can be used to accurately design exchange energy functional and range separated hybrid functionals coupled with some appropriate correlation. Recently, density…
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…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
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…
A simple approximate expression in real and reciprocal spaces is given for the static exchange-correlation kernel of a uniform electron gas interacting with the long-range part only of the Coulomb interaction. This expression interpolates…
Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the…
We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simpler semilocal functionals. This is achieved by interpolating…
We calculate the short-range exchange-correlation energy of the uniform electron gas with two modified electron-electron interactions. While the short-range exchange functionals are calculated analytically, Coupled-Cluster and…
Exchange-correlation hole is a central concept in density functional theory. It not only provides justification for an exchange-correlation energy functional, but also serves as a local ingredient in nonlocal range-separation density…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
While the exact total energy of a separated open system varies linearly as a function of average electron number between adjacent integers, the energy predicted by semi-local density functional approximations curves upward and the…
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…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…
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…
Commonly used semilocal density functional approximations for the exchange-correlation energy fail badly when the true two dimensional limit is approached. We show, using a quasi-two-dimensional uniform electron gas in the infinite barrier…
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…
A non-empirical exchange functional based on an interpolation between two limits of electron density: slowly varying limit and asymptotic limit, is proposed. In the slowly varying limit, we follow the study by Kleinman in 1984 which…
We lay out the extension of range-separated density-functional theory to a four-component relativistic frame-work using a Dirac-Coulomb-Breit Hamiltonian in the no-pair approximation. This formalism combines a wave-function method for the…