Despite the recent progress, quantum computers will remain limited in the experiments they can carry out through a naive embedding of the whole problem on the device. More ambitious applications will require a scalable, hybrid framework that considers quantum computers as co-processors, and can leverage existing computational paradigms found in traditional HPC workflows.<br/>QEMIST (Quantum-Enabled Molecular ab Initio Simulation Toolkit) is 1QBit’s effort at designing a quantum-classical framework to simulate more industrially-relevant molecular systems, aiming to deliver both the accuracy and performance required to speed up the pace of innovation.<br/>Through the use of problem decomposition techniques, QEMIST can translate a large problem instance into a set of smaller independent subproblems, therefore both lowering the resource requirements and also exposing opportunities for parallelism. This scalable approach allows mapping each of these subproblems to the most adequate combination of both an electronic structure solver and an available backend, classical or quantum, while remaining compatible with the use of a cluster or a cloud. Its modular and hardware-agnostic software architecture also facilitates the integration of novel electronic calculation algorithms and ever-improving quantum processors or classical resources. <br/>In this presentation, we will talk about the software architecture, features and challenges associated with developing such a framework. We also show how the problem decomposition techniques in QEMIST lowered the resource requirements while maintaining accuracy, of tasks such as estimating the total energy of some organic compounds or predicting the interaction energy between small molecules.

Massively parallel approach to scaling up quantum-enabled chemistry simulations with QEMIST

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.