Related papers: Predicting Band Gaps with Hybrid Density Functiona…
The implementation of screened hybrid functionals into the WIEN2k code, which is based on the LAPW basis set, is reported. The Hartree-Fock exchange energy and potential are screened by means of the Yukawa potential as proposed by Bylander…
We present a large-scale dataset of Planes in 3D, Pi3D, of roughly 1000 planes observed in 10 000 images from the 1DSfM dataset, and HEB, a large-scale homography estimation benchmark leveraging Pi3D. The applications of the Pi3D dataset…
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…
For a set of ten crystalline materials (oxides and semiconductors), we compute the electronic band structures using the Tran-Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TB09) functional. The band widths and gaps are compared with those…
Topological materials have been discovered so far largely by searching for existing compounds in crystallographic databases, but there are potentially new topological materials with desirable features that have not been synthesized. One of…
Density functional theory(DFT) and Hartree-Fock(HF) calculations are reported for the family of transition metal fluorides $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox{CrF}_6$. Both HF and the local-density-aproximation (LDA)…
The integration of hyperspectral imaging (HSI) and Light Detection and Ranging (LiDAR) data provides complementary spectral and spatial information for remote sensing applications. While previous studies have explored the role of band…
The structural, electrical, optical, and mechanical characteristics of the lead-free halide double perovskites Cs2NaTlX6 X = F, Cl, Br are calculated by utilizing PBE functional within generalized gradient approximation GGA under the…
We apply an Ising-type model to estimate the band gaps of the polytypes of group IV elements (C, Si, and Ge) and binary compounds of groups: IV-IV (SiC, GeC, and GeSi), and III-V (nitride, phosphide, and arsenide of B, Al, and Ga). The…
While deeply supervised networks are common in recent literature, they typically impose the same learning objective on all transitional layers despite their varying representation powers. In this paper, we propose Hierarchically Supervised…
A large bulk band gap is critical for the applications of quantum spin hall (QSH) insulators in spintronics at room temperature. Based on first-principles calculations, we predict that the methyl-functionalized III-Bi monolayers, namely…
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…
Quaternary III-V semiconductors are one of the major promising material classes in optoelectronics. The bandgap and its character, direct or indirect, are the most important fundamental properties determining the performance and…
Event cameras detect changes in per-pixel intensity to generate asynchronous `event streams'. They offer great potential for accurate semantic map retrieval in real-time autonomous systems owing to their much higher temporal resolution and…
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…
Empirical fitting of parameters in approximate density functionals is common. Such fits conflate errors in the self-consistent density with errors in the energy functional, but density-corrected DFT (DC-DFT) separates these two. We…
A simple effective screening parameter for screened range-separated hybrid is constructed from the compressibility sum rule in the context of linear-response time-dependent Density Functional Theory. When applied to the dielectric-dependent…
Reduced density matrix functional theory for the case of solids is presented and a new exchange correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this…
Black hole X-ray binaries (BHBs) offer insights into extreme gravitational environments and the testing of general relativity. The X-ray spectrum collected by NICER offers valuable information on the properties and behaviour of BHBs through…
Currently, the superconducting diode effect (SDE) is actively discussed due to large application potential in superconducting electronics. In particular, the superconducting hybrid structures based on three-dimensional (3D) topological…