Quantum Chemistry
Few fields will get value from quantum computing as quickly as chemistry. Even today’s supercomputers struggle to model a single molecule in its full complexity. We study algorithms designed to do what those machines can’t, and power a new era of discovery in chemistry, materials, and medicine.
Our work
Melting magnets with utility-scale quantum simulation: Researchers explore condensed-matter physics phenomena
ResearchEdward H. Chen and Robert DavisDemonstrating a true realization of quantum-centric supercomputing
ExplainerRyan Mandelbaum and Iskandar SitdikovAdvancing quantum algorithms for large-scale simulations of quantum spin chains
ResearchSimone Cantori, Marcel Pfaffhauser, Fabio Scafirimuto, and Robert DavisSimulating the universe’s most extreme environments with utility-scale quantum computation
ResearchRoland C. Farrell, Marc Illa, Anthony N. Ciavarella, Martin J. Savage, and Robert DavisQuantum working groups push for near-term use cases
ExplainerThe hardware and software for the era of quantum utility is here
NewsJay Gambetta- See more of our work on Quantum Chemistry
Publications
Sample-based quantum diagonalization for electronic structure on quantum-centric supercomputers
- Mario Motta
- 2025
- ACS Spring 2025
Dynamical Mean Field Theory for Real Materials on a Quantum Computer
- Georgy Samsonidze
- Johannes Selisko
- et al.
- 2025
- APS Global Physics Summit 2025
Introduction to machine learning potentials for atomistic simulations
- Fabian Thiemann
- Niamh O’neill
- et al.
- 2024
- Journal of Physics Condensed Matter
Benchmarking Digital Quantum Simulations above Hundreds of Qubits Using Quantum Critical Dynamics
- 2024
- PRX Quantum
Challenges and opportunities in quantum optimization
- Amira Abbas
- Andris Ambainis
- et al.
- 2024
- Nature Reviews Physics
How can quantum computing be applied in clinical trial design and optimization?
- Hakan Doga
- Aritra Bose
- et al.
- 2024
- Trends in Pharmacological Sciences