Related papers: Gradient-dependent upper bound for the exchange-co…
Standard approximations for the exchange-correlation functional are known to deviate from linear dependence of the energy on the electron and spin numbers (in -space). Violation of this flat-plane condition underlies the failure of all…
A robust and efficient frequency dependent and non-local exchange-correlation $f_{xc}(r,r';\omega)$ is derived by imposing time-dependent density-functional theory (TDDFT) to reproduce the many-body diagrammatic expansion of the…
We develop a general approach, using local interpolation inequalities, to non-convex integral functionals depending on the gradient with a singular perturbation by derivatives of order $k\ge 2$. When applied to functionals giving rise to…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
Density Functional Theory (DFT) underpins much of modern computational chemistry and materials science. Yet, the reliability of DFT-derived predictions of experimentally measurable properties remains fundamentally limited by the need to…
A strict bidimensional (strict-2D) exact-exchange (EE) formalism within the framework of density-functional theory (DFT) has been developed and applied to the case of an electron gas subjected to a strong perpendicular magnetic field, that…
We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient…
A rigorous derivation of the density functional in the Hohenberg-Kohn theory is presented. With no assumption regarding the magnitude of the electric coupling constant $e^2$ (or correlation), this work provides a firm basis for…
We examine a fractional version of the discrete Nonlinear Schr\"{o}dinger (dnls) equation, where the usual discrete laplacian is replaced by a fractional discrete laplacian. This leads to the replacement of the usual nearest-neighbor…
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…
Under a certain scaling, the electron densities of finite systems become both large and slowly-varying, so that the gradient expansions of the density functionals for the Kohn-Sham kinetic and exchange energies become asymptotically exact…
We reformulate the strong-interaction limit of electronic density functional theory in terms of a classical problem with a degenerate minimum. This allows us to clarify many aspects of this limit, and to write a general solution, which is…
We propose a generalized gradient approximation (GGA) for the angle- and system-averaged exchange-correlation hole of a many-electron system. This hole, which satisfies known exact constraints, recovers the PBEsol (Perdew-Burke-Ernzerhof…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
Due to the overbinding that is inherent in existing {\em local} approximations to the density-functional formalism, certain reaction energies have not been accessible. Since the generalized gradient approximation significantly decreases the…
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…
According to time-dependent density functional theory, the exact exchange-correlation kernel f$_{xc}$(n, q, $\omega$) determines not only the ground-state energy but also the excited-state energies/lifetimes and time-dependent linear…
Eleven density functionals are compared with regard to their performance for the lattice constants of solids. We consider standard functionals, such as the local-density approximation and the Perdew-Burke-Ernzerhof (PBE)…
The force-balance equation of time-dependent density-functional theory presents a promising route towards obtaining approximate functionals, however, so far, no practical correlation functionals have been derived this way. In this work,…
Using the semiclassical neutral atom theory, we extend to fourth order the modified gradient expansion of the exchange energy of density functional theory. This expansion can be applied both to large atoms and solid-state problems.…