Related papers: Analysis of the Heyd-Scuseria-Ernzerhof density fu…
Learning light-weight yet expressive deep networks in both image synthesis and image recognition remains a challenging problem. Inspired by a more recent observation that it is the data-specificity that makes the multi-head self-attention…
We present example applications of an approach to high-throughput first-principles calculations of the electronic properties of materials implemented within the Exabyte.io platform. We deploy computational techniques based on the Density…
The Perdew-Zunger(PZ) self-interaction correction (SIC) was designed to correct the one-electron limit of any approximate density functional for the exchange-correlation (xc) energy, while yielding no correction to the exact functional.…
Semi-local density functionals for the exchange-correlation energy of a many-electron system cannot be exact for all one-electron densities. In 1981, Perdew and Zunger (PZ) subtracted the fully-nonlocal self-interaction error…
We present a detailed study of common intrinsic defects in CuInS$_2$ and CuGaS$_2$ using the Heyd, Scuseria and Ernzerhof (HSE) hybrid functional scheme. The impact of the two HSE parameters, $\alpha$ and $\omega$ on the band gap and…
High-Level Synthesis (HLS) is a pivotal electronic design automation (EDA) technology that enables the generation of hardware circuits from high-level language descriptions. A critical step in HLS is Design Space Exploration (DSE), which…
This paper investigates some of the successes and failures of density functional theory in the study of high-pressure solid hydrogen at low temperature. We calculate the phase diagram, metallization pressure, phonon spectrum, and proton…
We describe the most recent data on the diffractive structure functions from the H1 and ZEUS Collaborations at HERA using four models. First, a Pomeron Structure Function (PSF) model, in which the Pomeron is considered as an object with…
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…
Many approaches in machine learning rely on a weighted graph to encode the similarities between samples in a dataset. Entropic affinities (EAs), which are notably used in the popular Dimensionality Reduction (DR) algorithm t-SNE, are…
Multiple wireless sensing tasks, e.g., radar detection for driver safety, involve estimating the "channel" or relationship between signal transmitted and received. In this work, we focus on a certain channel model known as the delay-doppler…
Machine learning (ML) has recently gained attention as a means to develop more accurate exchange-correlation (XC) functionals for density functional theory, but functionals developed thus far need to be improved on several metrics,…
Homomorphic encryption (HE) is a promising technique used for privacy-preserving computation. Since HE schemes only support primitive polynomial operations, homomorphic evaluation of polynomial approximations for non-polynomial functions…
Mean squared error (MSE) is one of the most widely used metrics to expression differences between multi-dimensional entities, including images. However, MSE is not locally sensitive as it does not take into account the spatial arrangement…
The choice of exchange functional is a critical factor in determining the energy bandgap of semiconductors. Ab initio calculations using different exchange functionals, including the conventional generalized-gradient approximation (GGA)…
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…
In his monograph Chebyshev and Fourier Spectral Methods, John Boyd claimed that, regarding Fourier spectral methods for solving differential equations, ``[t]he virtues of the Fast Fourier Transform will continue to improve as the relentless…
A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…
The demand for pseudopotentials constructed for a given exchange-correlation (XC) functional far exceeds the supply, necessitating the use of those commonly available. The number of XC functionals currently available is in the hundreds, if…
We have investigated the electronic structures of various potentially half-metallic Heusler compounds with the Tran-Blaha modified Becke-Johnson (TB-mBJLDA) potential within the density functional theory. The half-metallic gaps are…