Related papers: Machine learning band gaps from the electron densi…
A bootstrap procedure for constructing prediction bands for a stationary functional time series is proposed. The procedure exploits a general vector autoregressive representation of the time-reversed series of Fourier coefficients appearing…
The iterative perturbation theory of the dynamical mean field theory is generalized to arbitrary electron occupation in case of multi-orbital Hubbard bands. We present numerical results of doubly degenerate Eg bands in a simple cubic…
We study the band gap in some semi-conducting polymers with two models: H\"uckel molecular orbital theory and the so-called free electron model. The two models are directly related to spectral theory on combinatorial and metric graphs.
We develop, discuss, and compare several inference techniques to constrain theory parameters in collider experiments. By harnessing the latent-space structure of particle physics processes, we extract extra information from the simulator.…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
An extended electron model fully recovers many of the experimental results of quantum mechanics while it avoids many of the pitfalls and remains generally free of paradoxes. The formulation of the many-body electronic problem here resembles…
Estimating expected polynomials of density functions from samples is a basic problem with numerous applications in statistics and information theory. Although kernel density estimators are widely used in practice for such functional…
Linking the fundamental physics of band structure and scattering theory with macroscopic features such as measurable bulk thermoelectric transport properties is indispensable to a thorough understanding of transport phenomena and ensures…
The two-band Hubbard model is used to analyze a possibility of a non-uniform charge distribution in a strongly correlated electron system with two types of charge carriers. It is demonstrated that in the limit of strong on-site Coulomb…
Density functional theory (DFT) has become a basic tool for the study of electronic structure of matter, in which the Hohenberg-Kohn theorem plays a fundamental role in the development of DFT. Unfortunately, the existing proofs are…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
Communications using frequency bands in the millimeter-wave range can play a key role in future generations of mobile networks. By allowing large bandwidth allocations, high carrier frequencies will provide high data rates to support the…
The electronic structure of condensed matter can be significantly affected by the electron-phonon interaction, leading to important phenomena such as electrical resistance, superconductivity or the formation of polarons. This interaction is…
Band bending is a central concept in solid-state physics that arises from local variations in charge distribution especially near semiconductor interfaces and surfaces. Its precision measurement is vital in a variety of contexts from the…
The accurate prediction of the electronic properties of materials at a low computational expense is a necessary conditions for the development of effective high-throughput quantum-mechanics (HTQM) frameworks for accelerated materials…
The band-gap problem and other systematic failures of approximate functionals are explained from an analysis of total energy for fractional charges. The deviation from the correct intrinsic linear behavior in finite systems leads to…
In this paper, we investigate distributed inference schemes, over binary-valued Markov random fields, which are realized by the belief propagation (BP) algorithm. We first show that a decision variable obtained by the BP algorithm in a…
In this letter we present band gaps of II-VI semiconductors, calculated by the full potential linearized augmented plane wave (FP-LAPW) method with the modified Becke-Johnson (mBJ) potential. The accuracy of the calculated results is…
Development of next-generation electronic devices for applications call for the discovery of quantum materials hosting novel electronic, magnetic, and topological properties. Traditional electronic structure methods require expensive…
The DFT-1/2 method in density functional theory [L. G. Ferreira et al., Phys. Rev. B 78, 125116 (2008)] aims to provide accurate band gaps at the computational cost of semilocal calculations. The method has shown promise in a large number…