Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, density-functional theory (DFT) with the Hubbard U correction (DFT+U) applied to band edge states is a computationally tractable approach to improve the accuracy of band gap predictions beyond that of DFT calculations based on (semi)local functionals. At variance with DFT approximations, which are not intended to describe optical band gaps and other excited-state properties, DFT+U can be interpreted as an approximate spectral-potential method when U is determined by imposing the piecewise linearity of the total energy with respect to electronic occupations in the Hubbard manifold (thus removing self-interaction errors in this subspace), thereby providing a (heuristic) justification for using DFT+U to predict band gaps. However, it is still frequent in the literature to determine the Hubbard U parameters semiempirically by tuning their values to reproduce experimental band gaps, which ultimately alters the description of other total-energy characteristics. Here, we present an extensive assessment of DFT+U band gaps computed using self-consistent ab initio U parameters obtained from density-functional perturbation theory to impose the aforementioned piecewise linearity of the total energy. The study is carried out on 20 compounds containing transition-metal or p-block (group III-IV) elements, including oxides, nitrides, sulfides, oxynitrides, and oxysulfides. By comparing DFT+U results obtained using nonorthogonalized and orthogonalized atomic orbitals as Hubbard projectors, we find that the predicted band gaps are extremely sensitive to the type of projector functions and that the orthogonalized projectors give the most accurate band gaps, in satisfactory agreement with experimental data. This work demonstrates that DFT+U may serve as a useful method for high-throughput workflows that require reliable band gap predictions at moderate computational cost.

Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density functional

Three properties of the exact energy functional of DFT are important in general and for spectroscopy in particular, but are not necessarily obeyed by approximate functionals. We explain what they are, why they are important, and how they are related yet inequivalent.

Novel 3-Scroll Chua’s Attractor with One Saddle-Focus and Two Stable Node-Foci

With new three-segment piecewise-linearity in the classic Chua’s system, two new types of 2-scroll and 3-scroll Chua’s attractors are found in this paper. By changing the outer segment slope of the three-segment piecewise-linearity as positive, the new 2-scroll Chua’s attractor has emerged from one zero index-1 saddle-focus and two symmetric stable nonzero node-foci. In particular, by newly introducing a piecewise-linear control function, an improved Chua’s system only with one zero index-2 saddle-focus and two stable nonzero node-foci is constructed, from which a 3-scroll Chua’s attractor is converged. Some remarks for Chua’s nonlinearities and the generating chaotic attractors are discussed, and the stabilities at the three equilibrium points are then analyzed, upon which the emerging mechanisms of the novel 2-scroll and 3-scroll Chua’s attractors are explored in depth. Furthermore, an analog electronic circuit built with operational amplifier and analog multiplier is designed and hardware circuit experiments are measured to verify the numerical simulations. These novel 2-scroll and 3-scroll Chua’s attractors reported in this paper are completely different from the classic Chua’s attractors, which will enrich the dynamics of the classic Chua’s system.

A New Class of Chaotic Circuit with Logic Elements

When signum operation is applied in chaotic systems to realize piecewise-linearity, the original nonlinearity turns to be a kind of Boolean calculation, and correspondingly the chaotic circuit can be implemented by an analog structure embedded with some logic-gate circuits. In this paper, as examples based on the diffusionless Lorenz system we proposed a couple of chaotic flows with signum piecewise-linearity, which experimentally resorts to digital gate circuits. The experimental chaotic circuit with logic elements was built, and the oscillation in the physical circuit agrees well with the numerical simulation.