Related papers: O$_2$ on Ag(110): A puzzle for exchange-correlatio…
Previous work on the physical content of exchange correlation functionals that depend on both charge and spin densities is extended to elemental transition metals and a wider range of perovskite transition metal oxides. A comparison of…
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…
Density-functional theory calculations are used to verify the atomic structure of the $\sqrt{3}$$\times$$\sqrt{3}$ silicene phase grown on the Ag(111) surface. Recent experimental studies strongly suggested that the previous double-layer…
Unrestricted DFT methods are typically expected to describe the homolytic dissociation of nonpolar single bonds in neutral species with qualitative accuracy, due to the lack of significant delocalization error. We however find that many…
Popular density functionals for the exchange-correlation energy typically fail to reproduce the degeneracy of different ground states of open-shell atoms. As a remedy, functionals which explicitly depend on the current density have been…
Density functionals with a range-separated treatment of the exchange energy are known to improve upon their semilocal forerunners and fixed-fraction hybrids. The conversion of a given semilocal functional into its short-range analog is not…
Due to several attractive features, the meta-generalized-gradient approximations (meta-GGAs) are considered to be the most advanced and potentially accurate semilocal exchange-correlation functionals in the rungs of the Jacob's ladder of…
We present a semilocal exchange-correlation energy functional for noncollinear spin density functional theory based on short-range expansions of the spin-resolved exchange hole and the two-body density matrix. Our functional is explicitly…
Machine learning (ML) has recently gained attention as a means to develop more accurate exchange-correlation (XC) functionals for density functional theory, but functionals developed thus far need to be improved on several metrics,…
An alternative type of approximation for the exchange and correlation functional in density functional theory is proposed. This approximation depends on a variable $u$ that is able to detect inhomogeneities in the electron density $\rho$…
The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation…
Recently, Tao and Mo (TM) proposed an accurate all-purpose nonempirical meta-generalized gradient approximation (meta-GGA). The exchange part was derived from the density matrix approximation, while the correlation part is based on a…
In a common paradigm, the electronic structure of condensed matter is divided into weakly and strongly correlated compounds. While conventional band theory usually works well for the former class, many-body effects are essential for the…
An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the…
We introduce a density functional formalism to study the ground-state properties of strongly-correlated dipolar and ionic ultracold bosonic and fermionic gases, based on the self-consistent combination of the weak and the strong coupling…
Stochastic density functional theory is applied to analyze the conductivity of strong two species electrolytes at arbitrary field strengths. The corresponding stochastic equations for the density of the electrolyte species are solved by…
A rigorous derivation of the density functional via the effective action in the Hohenberg-Kohn theory is outlined. Using the auxiliary field method, in which the electric coupling constant $e^2$ need not be small, we show that the loop…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
We propose a range-separated hybrid exchange-correlation functional to calculate solid-state material properties. The functional mixes Hartree-Fock exchange with the semilocal exchange of the meta-generalized gradient approximation…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…