University of Calgary

Published purpose

Modern technological materials are typically multi-component compounds with complex structures that determine their opto/electronic/chemical properties. The design of new functional materials has been greatly assisted by developments in efficient and accurate electronic-structure methodologies, most notably Density Functional Theory (DFT). But DFT is too expensive to perform the rapid screening of thousands of candidates required for the design of new high-performance materials. This project aims to harness the power of modern Artificial Intelligence to build on the success of DFT and ferret out optimal design parameters. This project is of prime socioeconomic importance, aiming to reduce the environmental footprint of the Alberta oil sands by designing new nanocatalysts for the chemical reactions involved in in-the-reservoir upgrading.