Related papers: Hartree potential dependent exchange functional
We present a new density-matrix functional within the recently introduced framework for tensor-product expansions of the two-particle density matrix. It performs well both for the homogeneous electron gas as well as atoms. For the…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
Building upon our previously developed time-dependent Hartree-Fock (TDHF)@$v_W$ method, based on many-body perturbation theory and specifically the Bethe-Salpeter Equation (BSE), we introduce a parameterization scheme for the attenuated…
This study investigates the predictive capabilities of common DFT methods (GGA, GGA+$U$, and GGA+$U$+$V$) for determining the transition temperature of antiferromagnetic insulators. We utilize a dataset of 29 compounds and derive Heisenberg…
We present an efficient implementation of the PBE0 hybrid functional within the full-potential linearized augmented-plane-wave (FLAPW) method. The Hartree-Fock exchange term, which is a central ingredient of hybrid functionals, gives rise…
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.…
Separating the Coulomb potential into short-range and long-range components enables the use of different electron repulsion integral algorithms for each component. The short-range part can be efficiently computed using the analytical…
We present the self-consistent implementation of current-dependent (hybrid) meta generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is…
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 calculate the optical spectra of silicon and germanium in the adiabatic time-dependent density functional formalism, making use of kinetic energy density-dependent (meta-GGA) exchange-correlation functionals. We find excellent agreement…
We develop the first order gradient correction to the exchange-correlation free energy of the homogeneous electron gas for use in finite temperature density functional calculations. Based on this we propose and implement a simple…
The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We…
A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art…
In this article, we propose an energy functional at the level of DFT+U+V that allows us to compute self-consistently the values of the on-site interaction, Hubbard U and Hund J, as well as the intersite interaction V. This functional…
A large panel of old and recently proposed exchange-correlation functionals belonging to rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a dispersion correction term) for the calculation of the…
We extend the Vanderbilt ultrasoft pseudopotential scheme by adding kinetic energy density terms, in order to use meta-GGA exchange potentials, such as the Becke-Johnson or Tran-Blaha potentials, in the planewave-pseudopotential…
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of one and two-dimensional periodicity. As in most molecular codes, Gaussian type orbitals are…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
We treat the local exchange parameter, alpha, of the Slater's Xalpha method as a fitting parameter and determine its value by constraining some physical quantity obtained from the self-consistent solution of the Xalpha method to be equal to…
This study investigates the impact of exchange-correlation functional choices on the predictive accuracy of multiscale models for charge transport in organic semiconductors (OSCs). A hybrid functional approach is applied to analyze…