Quantum Computing to Accelerate High Fidelity Computational Materials Modeling

The future of quantum computing will require the development of both hardware and software to realize impactful research in scientific disciplines. There is currently a critical need to create the algorithms that will efficiently run physics and chemistry problems on quantum computing hardware. Quantum simulations are expected to be a domain where quantum computers will be highly impactful. Quantum computers have thus far been used to simulate small molecules but have yet to be applied to material science applications. Materials are different than molecules in several important ways and require their own efficient and practical quantum computing algorithms to be developed. It is our goal to develop the technology for such simulations. Dramatic speed-ups and increases in simulation capabilities are expected in material science simulations using quantum computers. Mainstream classical simulations in material science have limitations in the fidelity of results that can be produced with reasonable computing power. There is a range of methods that are currently used for classical simulations which includes density functional theory and quantum Monte Carlo, among others. Many of these approaches are adapted to run efficiently on modern computing architectures such as GPUs and large supercomputing platforms. However, for many applications such as excited states, defect modeling, surface catalysis, or generally materials with difficult to simulate strong electron-correlations, we are continually interested in improving our simulation approaches. For many material applications, it is evident that more accurate computations are required to simulate experimental conditions. While quantum computers are poised to make an impact in the field of materials simulation, state of the art quantum algorithms designed to run on quantum computers have so far been restricted to small molecules. Extending these calculations to more difficult systems in the realm of material science or otherwise has not been developed.

Development of material science simulations for quantum computing technologies will result in new capabilities modeling and designing materials beyond current methods on classical computers. State of the art CMS computations running on classical, supercomputers are limited to relatively simple materials systems with medium fidelity. The promise of QC for CMS is to treat significantly more complex/realistic materials, at much higher fidelity and with dramatic reduced runtimes.

This is a mature technology (TRL 7+) — the realistic path in is usually NASA's Technology Transfer Program: licensing an existing NASA patent, or a Space Act Agreement to use NASA facilities/expertise directly. NASA also runs a startup licensing program with no upfront fee for companies formed to commercialize a specific NASA technology.

None of these are guaranteed paths for this specific project — TechPort itself doesn't have an "apply" button. Reaching out to the contact(s) above with a specific question is usually the fastest way to find out what's actually open.