Related papers: Self-consistent hybrid functional for condensed sy…
In this paper we assess the predictive power of the self-consistent hybrid functional scPBE0 in calculating the band gap of oxide semiconductors. The computational procedure is based on the self-consistent evaluation of the mixing parameter…
(Screened) hybrid functionals are being used more and more for solid-state calculations. Usually the fraction alpha of Hartree-Fock exchange is kept fixed during the calculation, however there is no single (universal) value for alpha which…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors, tackling the…
We derive a dielectric-dependent hybrid functional which accurately describes the electronic properties of heterogeneous interfaces and surfaces, as well as those of three- and two-dimensional bulk solids. The functional, which does not…
We present a systematic study that clarifies validity and limitation of current hybrid functionals in density functional theory for structural and electronic properties of various semiconductors and insulators. The three hybrid functionals,…
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…
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…
Dielectric-dependent hybrid (DDH) functionals were recently shown to yield accurate energy gaps and dielectric constants for a wide variety of solids, at a computational cost considerably less than that of GW calculations. The fraction of…
Exact exchange contributions are known to crucially affect electronic states, which in turn govern covalent bond formation and breaking in chemical species. Empirically averaging the exact exchange admixture over compositional degrees of…
The development of new exchange-correlation functionals within density functional theory means that increasingly accurate information is accessible at moderate computational cost. Recently, a newly developed self-consistent hybrid…
Hybrid density functional (HDF) approximations usually deliver higher accuracy than local and semilocal approximations to the exchange-correlation functional, but this comes with drastically increased computational cost. Practical…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
Recent theoretical work has provided evidence that hybrid functionals, which include a fraction of exact (Hartree Fock) exchange in the density functional theory (DFT) exchange and correlation terms, significantly improve the description of…
We compare the ability of four popular hybrid density functionals (B3LYP, B3PW91, HSE, and PBE0) for predicting band gaps of semiconductors and insulators over a large benchmark set using a consistent methodology. We observe no significant…
Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…
Accurate prediction of electronic band gaps in halide perovskites using density functional theory is crucial for optoelectronic applications. Standard hybrid functionals like HSE and PBE0 are becoming computationally accessible, yet can…
The consistency between the exchange-correlation functional used in pseudopotential construction and in the actual density functional theory calculation is essential for the accurate prediction of fundamental properties of materials.…
We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof exact exchange density functional for use in band structure calculations of semiconductors and insulators. We show that…
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…