By Alexandre Fleury, Erika Lloyd, James Brown, Krzysztof Bieniasz, Valentin Senicourt and Perminder Singh
The simulation of electronic structure at the atomic level is an essential tool for understanding the chemical properties of molecules. It is a basis for contemporary materials design and drug discovery. Performing accurate electronic structure simulations on classical computers requires computational resources that scale exponentially with system size. This means that only relatively simple molecules can ever be perfectly simulated on classical computers, of any size. However, quantum computers might offer the possibility to create perfect simulations, digital twins, of almost any molecule.
However, while quantum computers are already available in the cloud, they have limited capabilities. Successfully applying this nascent technology to meaningful use cases is an open research topic, and often requires the implementation of complex workflows including classical pre- and post-processing steps. To address this, Good Chemistry has developed QEMIST Cloud, a high-throughput, high-accuracy chemistry platform on AWS. In order to both extend the capabilities of QEMIST Cloud to integrate with quantum computers and accelerate research in the field, Good Chemistry has developed and open-sourced Tangelo, a python package for chemistry workflows on quantum computers.
In this blog post, we illustrate how these tools allow the community to further explore the potential of quantum computing for non-trivial molecular systems, and streamline the design of experiments that you can run on Amazon Braket, the quantum computing service of AWS.
