Designing better catalysts with HPC – DIC, SandboxAQ, and AWS collaborate for record quantum chemistry computation

The article discusses a novel approach to designing better catalysts through high-performance computing on AWS, involving a collaboration between DIC (a chemical manufacturer), SandboxAQ (a SaaS company), and AWS.

Specifically, the article covers:

• The challenge of accurately modeling organometallic compounds for catalyst design using traditional computational methods.
• The use of SandboxAQ's QEMIST Cloud platform on AWS, which enables highly scalable and accurate quantum chemistry calculations using the incremental full configuration interaction (iFCI) method.
• Record-breaking simulations of organometallic catalyst candidates containing nickel, involving up to 2,200 Amazon EC2 instances, to accurately predict their catalytic activity.
• The benefits of iFCI in capturing important trends in catalytic activity, which were consistent with experimental observations and outperformed conventional density functional theory methods.
• Future plans to explore quantum computing for modeling catalysts, leveraging QEMIST Cloud's compatibility with AWS services like Amazon Braket.