Significant progress has recently been made in the development of quantum computing hardware. In order to demonstrate the capability of near-term quantum devices, it would be useful to prepare application-specific quantum circuits to aid us in characterizing these devices for targeted problems. One promising application of quantum computing is in quantum chemistry. However, a quantum circuit designed for the direct simulation of molecules is intensive in terms of the required quantum resources to an extent beyond the capabilities of near-term quantum computers.<br/><br/>In order to render a quantum circuit more manageable to allow for near-term devices for quantum chemistry simulations to be characterized, we are interested in the application of problem decomposition (PD) techniques. In particular, we have been exploring PD techniques in quantum chemistry on classical hardware to help reduce quantum resource requirements while maintaining the level of accuracy of the parent electronic structure approach.<br/><br/>In this presentation, we will discuss a few PD techniques that we have been exploring, along with some potential use cases in materials science and the life sciences. Toward the end, we will introduce 1QBit's QEMIST (Quantum-Enabled ab Initio Molecular Simulation Toolkit), and explain how it leverages these PD techniques to help accelerate innovation in materials science, using both classical and quantum computing platforms.

Problem decomposition approaches to leveraging near-term quantum hardware for quantum chemistry simulations

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

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