相关论文: Comparative study of hybrid functionals applied to…

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…

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…

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…

We present an implementation of the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional within the full-potential linearized augmented-plane-wave (FLAPW) method. Pivotal to the HSE functional is the screened electron-electron interaction, which…

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…

The accuracy of bulk property predictions in density functional theory (DFT) calculations depends on the choice of exchange-correlation functional. While the Perdew-Burke-Ernzerhof (PBE) functional systematically overestimates lattice…

In this article, we use hybrid density functional (HSE06) to study the crystal and electronic structures and optical properties of well known phase change memory material $\mathrm{Ge_{2}Sb_{2}Te_{5}}$. We calculate the structural…

We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant…

The Heyd-Scuseria-Ernzerhof (HSE) density functionals are popular for their ability to improve the accuracy of standard semilocal functionals such as Perdew-Burke-Ernzerhof (PBE), particularly for semiconductor band gaps. They also have a…

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.…

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…

We have investigated the electronic structure of fluorite Cu$_{2}$Se using density functional theory calculations within the LDA, PBE and AM05 approximations as well as with the non-local hybrid PBE0 and HSE approximations. Our results show…

The lithium manganese oxide spinel Li$_x$Mn$_2$O$_4$, with $0\leq x\leq 2$, is an important example for cathode materials in lithium ion batteries. However, an accurate description of Li$_x$Mn$_2$O$_4$ by first-principles methods like…

We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid metals and non-metals.…

We present a systematic and comparative study of the structural and electronic properties of Cu-based ternary and quaternary semiconductors using first-principles electronic structure approaches. The important role that Cu d electrons play…

We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framework of density-functional perturbation theory (DFPT). We…

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…

Hybrid functionals, which mix a fraction of Hartree-Fock (HF) exchange with local or semilocal exchange, have become increasingly popular in quantum chemistry and computational materials science. Here, we assess the accuracy of the…

We have performed density functional calculations using a range of local and semi-local as well as hybrid density functional approximations of the structure and elastic constants of 18 semiconductors and insulators. We find that most of the…

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…