A practical recipe for performing first-principles calculations of materials. During the last couple of years we were hard at work building the product, working "...
A practical recipe for performing first-principles calculations of materials. During the last couple of years we were hard at work building the product, working "under the radar" with our early customers and shaping up the vision for "Materials Modeling 2.0". Now is the time…
Full article at https://arxiv.org/abs/1807.05623
During the last couple of years we were hard at work building the product, working “under the radar” with our early customers and shaping up the vision for “Materials Modeling 2.0”. Now is the time to publish first results and explain what Exabyte platform is and what it can do.
We start with an in-depth study of the electronic properties of a diverse set of 71 semiconducting materials and explain how our users can reach both high fidelity and high throughput in a cost-effective way without compromising on the ease-of-use.
Despite multiple successful applications of high-throughput computational materials design from first principles, there is a number of factors that inhibit its future adoption. Of particular importance are limited ability to provide high fidelity in a reliable manner and limited accessibility to non-expert users. We present example applications of a novel approach, where high-fidelity first-principles simulation techniques, Density Functional Theory with Hybrid Screened Exchange (HSE) and GW approximation, are standardized and made available online in an accessible and repeatable setting.
We apply this approach to extract electronic band gaps and band structures for a diverse set of 71 materials ranging from pure elements to III-V and II-VI compounds, ternary oxides and alloys. We find that for HSE and G0W0, the average relative error fits within 20%, whereas for conventional Generalized Gradient Approximation the error is 55%. For HSE we find the average calculation time on an up-to-date server centrally available from a public cloud provider to fit within 48 hours. This work provides a cost-effective, accessible and repeatable practical recipe for performing high-fidelity first-principles calculations of electronic materials in a high-throughput manner.
The figure below contains the results.
For the first time ever this work presents all the following combined together: the results, the tools that generated the results, the simulations with all associated data, and an easy-to-access way to reproduce, improve and contribute results for other materials into a centralized ever-growing repository. Below is an example web page for a simulation executed for the InGaAs compound available here.
 Full manuscript available at: https://arxiv.org/pdf/1807.05623.pdf
 Simulations data available at: link