Related papers: Efficient Computation of the Long-Range Exact Exch…
The numerical implementation of an exchange-correlation functional is not always an accurate reproduction of its theoretical specification. For example, density functionals for exchange and correlation can be defined by an exchange or…
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 an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type exact exchange combined with strictly localized numerical…
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…
We present a new reciprocal space analytical method to cutoff the long range interactions in supercell calculations for systems that are infinite and periodic in 1 or 2 dimensions, extending previous works for finite systems. The proposed…
The expensive cost of computing exact exchange in periodic systems limits the application range of density functional theory with hybrid functionals. To reduce the computational cost of exact change, we present a range-separated algorithm…
The self-energy screening correction is evaluated in a model in which the effect of the screening electron is represented as a first-order perturbation of the self energy by an effective potential. The effective potential is the Coulomb…
Exact (Hartree Fock) exchange is needed to overcome some of the limitations of local and semilocal approximations of density functional theory (DFT). So far, however, computational cost has limited the use of exact exchange in plane wave…
Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding - when not out of reach - if high quality basis sets are used. We present a…
We perform the self-consistent Skyrme Hartree-Fock calculation with the Coulomb exchange functional in the form of generalized gradient approximation (GGA). It is found that the Perdew-Burke-Ernzerhof GGA (PBE-GGA) Coulomb exchange…
We devise an efficient practical method for computing the Kohn-Sham exchange-correlation potential corresponding to a Hartree-Fock electron density. This potential is almost indistinguishable from the exact-exchange optimized effective…
The properties of many intrinsic defects in the wide band gap semiconductor LaAlO3 are studied using the screened hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE). As in pristine structures, exact exchange included in the screened…
When calculating properties of periodic systems at the thermodynamic limit (TDL), the dominant source of finite size error (FSE) arises from the long-range Coulomb interaction, and can manifest as a slowly converging quadrature error when…
The Coulomb exchange and correlation energy density functionals for electron systems are applied to nuclear systems. It is found that the exchange functionals in the generalized gradient approximation provide agreements with the exact-Fock…
In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. Within the gaussian planewave (GPW) density fitting, our…
Exchange hole is the principle constituent in density functional theory, which can be used to accurately design exchange energy functional and range separated hybrid functionals coupled with some appropriate correlation. Recently, density…
We derive distance-dependent estimators for two-center and three-center electron repulsion integrals over a short-range Coulomb potential, $\textrm{erfc}(\omega r_{12})/r_{12}$. These estimators are much tighter than one based on the…
Photoabsorption in the low-energy region for C$_{60}$ and PTCDA molecular complexes is studied within linear response TDDFT. For the PBE, B3LYP and HSE exchange-correlation (xc) functionals the dependence of the accuracy of the exciton…
In the description of the interaction between electrons beyond the classical Hartree picture, bare exchange often yields a leading contribution. Here we discuss its effect on optical spectra of solids, comparing three different frameworks:…
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…