Related papers: Universal correction for the Becke-Johnson exchang…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
The structural and electronic properties of new structural cubic (GaN)$_1$/(ZnO)$_1$ superlattice have been investigated using two different theoretical techniques: the full potential-linearized augmented plane wave (FP-LAPW) method and the…
The modified Becke-Johnson exchange potential combined with local-density approximation correlation (mBJLDA) has recently attracted interest because it provides highly improved band gaps at a very low computational cost. In this work we…
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…
The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a quantum system exhibits derivative discontinuities with respect to different…
We investigate the exchange effect between the final atom's bound electrons and those emitted in the allowed $\beta$-decay of the initial nucleus. The electron wave functions are obtained with the Dirac-Hartree-Fock-Slater self-consistent…
It is shown here that the Exact Exchange (EE) formalism provides a natural and rigorous approach for a Density Functional Theory (DFT) of the Integer Quantum Hall Effect (IQHE). Application of a novel EE method to a quasi two-dimensional…
Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain an accurate neural network-based exchange and correlation (XC) functional of the electronic density. The functional is optimized…
The quantum electrodynamics (QED) corrections are directly incorporated into the most accurate treatment of the correlation corrections for ions with complex electronic structure of interest to metrology and tests of fundamental physics. We…
The multi-component density functional theory is faced with the challenge of capturing various types of inter- and intra-particle exchange-correlation effects beyond those introduced by the conventional electronic exchange-correlation…
The exchange-correlation hole and potential of the homogeneous electron gas have been investigated within the random-phase approximation, employing the plasmon-pole approximation for the linear density response function. The angular…
It has long been postulated that within density-functional theory (DFT) the total energy of a finite electronic system is convex with respect to electron count, so that 2 E_v[N_0] <= E_v[N_0 - 1] + E_v[N_0 + 1]. Using the…
The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
A spin angular gradient approximation for the exchange correlation magnetic field in the density functional formalism is proposed. The usage of such corrections leads to a consistent spin dynamical approach beyond the local approximation.…
The exact static and time-dependent Kohn-Sham (KS) exchange-correlation (xc) potential is extremely challenging to approximate as it is a local multiplicative potential that depends on the electron density everywhere in the system. The KS…
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.…
Using the self-consistent Hartree-Fock approximation, we study the compressibility instability of the interacting electrons in bilayer graphene. The chemical potential and the compressibility of the electrons can be significantly altered by…
We model the Hartree-exchange-correlation potential of Kohn-Sham density-functional theory adopting a novel strategy inspired by the strictly-correlated-electrons limit and relying on the exact decomposition of the potential based on the…
One-electron self-interaction and an incorrect asymptotic behavior of the Kohn-Sham exchange-correlation potential are among the most prominent limitations of many present-day density functionals. However, a one-electron…