Electronic properties of binary compounds with high fidelity and high throughput

TL;DR

This paper demonstrates a high-throughput computational approach using Density Functional Theory to accurately calculate electronic properties of 775 binary compounds, emphasizing efficiency and data accessibility.

Contribution

It introduces a standardized, cloud-based framework for rapid first-principles calculations of electronic properties with improved accuracy and data sharing capabilities.

Findings

HSE yields 22% average relative error in band gap predictions

GGA calculations take approximately 1.2 hours, HSE about 36 hours

Results are publicly available and reproducible

Abstract

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 Functional Theory with both Generalized Gradient Approximation (GGA) and Hybrid Screened Exchange (HSE) in order to extract the electronic band gaps and band structures for a set of 775 binary compounds. We find that for HSE, the average relative error fits within 22%, whereas for GGA it is 49%. We find the average calculation time on an up-to-date server centrally available from a public cloud provider to fit within 1.2 and 36 hours for GGA and HSE, respectively. The results and the associated data, including the materials and simulation workflows, are standardized and made available online in an accessible, repeatable and extensible setting.