Related papers: Exchange torque in noncollinear spin density funct…
We generalize the treatment of the electronic spin degrees of freedom in density functional calculations to the case where the spin vector variables employed in the definition of the energy functional can vary in any direction in space. The…
We propose a method for the evaluation of magnetic exchange couplings based on noncollinear spin-density functional calculations. The method employs the second derivative of the total Kohn-Sham energy of a single reference state, in…
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…
From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is…
We present a novel functional for spin density functional theory aiming at the description of non-collinear magnetic structures. The construction of the functional employs the spin-spiral-wave state of the uniform electron gas as reference…
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…
A revised version of the semilocal exchange-correlation functional [Phys. Rev. Lett. 117, 073001 (2016)] (TM) is proposed by incorporating the modifications to its correlation content obtained from the full high-density second-order…
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…
The State--Specific Kohn--Sham Density Functional Theory [arXiv:physics/0506037] is used to derive the Kohn-Sham exchange-correlation potential $\vxc$ and exchange-correlation energy $\Eco$ as explicit functionals of $v_s$ and $\phi_1$,…
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…
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 present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…
We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors…
The description of interacting many-electron systems in external magnetic fields is considered in the framework of the optimized effective potential method extended to current-spin-density functional theory. As a case study, a…
Exact-exchange energy density and energy density of a semilocal density functional approximation are two key ingredients for modeling the static correlation, a strongly nonlocal functional of the density, through a local hybrid functional.…
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
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…
We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…
Spin-dependent exchange-correlation energy functionals in use today depend on the charge density and the magnetization density: $E_{\rm xc}[\rho,{\bf m}]$. However, it is also correct to define the functional in terms of the curl of ${\bf…