Quantum Simulations: A New Era for Actinide Chemistry
Lead Participant:
CAMBRIDGE QUANTUM COMPUTING LIMITED
Abstract
In this project we deploy the world's most powerful quantum processors (Quantinuum H-Series quantum computers) and our in-house computational chemistry software stack to develop a quantum computing workflow for simulating the fundamental properties and reactivity of actinide elements. This project will be done in conjunction with the Atomic Weapons Establishment (AWE) as our proposed UK Government partner agency. The project will signify the first application of quantum computation to studying the chemistry of actinide compounds, representing a new era of simulation capabilities that will have profound implications for many industries including defence, energy, healthcare, and space.
The actinide elements have diverse applications but also present challenges due to the generation of sensitive radioactive materials that require careful handling and disposal. Moreover, actinides are prone to corrosion, which alters their chemical properties and poses risks to people and the environment. Of particular concern is the potentially explosive reaction between actinide oxides and hydrogen, making the safe storage and handling of critical importance. This project aims to delve deeper into the properties and reaction chemistry of various actinide oxides using quantum computing algorithms, shedding light on their properties and behaviour and providing a route for more accurate simulation of actinide metal compounds and similar systems with strong electron-electron interactions.
While classical computational chemistry methods have been instrumental in studying materials for decades, they repeatedly fall short when it comes to accurately capturing the strong electron-electron correlation exhibited by actinides and other rare earth metals. Quantum computing offers a promising alternative method for calculating systems with strong electron correlation, enabling highly accurate ab initio calculations for larger systems than classical methods can handle. Actinide compounds, with their strong electron-electron correlation, which defy accurate description using approximate classical computational chemistry methods like density functional theory (DFT), are ideal candidates for exploiting the potential practical advantages of quantum computing.
By revealing the properties and reactivity of actinides with the very latest quantum software and hardware, this project will pave the way for advancements in defence, energy, healthcare, and space technologies.
1) [https://www.quantinuum.com/computationalchemistry/inquanto][0]
2) Wang, J., Xie, et al. (2019), Adv. Theory Simul., 2: 1900138\.
3) J.T. Pegg, PhD thesis, UCL 2018; J.T. Pegg et al., J. Chem. Phys. 153, 014705 (2020).
[0]: https://www.quantinuum.com/computationalchemistry/inquanto
The actinide elements have diverse applications but also present challenges due to the generation of sensitive radioactive materials that require careful handling and disposal. Moreover, actinides are prone to corrosion, which alters their chemical properties and poses risks to people and the environment. Of particular concern is the potentially explosive reaction between actinide oxides and hydrogen, making the safe storage and handling of critical importance. This project aims to delve deeper into the properties and reaction chemistry of various actinide oxides using quantum computing algorithms, shedding light on their properties and behaviour and providing a route for more accurate simulation of actinide metal compounds and similar systems with strong electron-electron interactions.
While classical computational chemistry methods have been instrumental in studying materials for decades, they repeatedly fall short when it comes to accurately capturing the strong electron-electron correlation exhibited by actinides and other rare earth metals. Quantum computing offers a promising alternative method for calculating systems with strong electron correlation, enabling highly accurate ab initio calculations for larger systems than classical methods can handle. Actinide compounds, with their strong electron-electron correlation, which defy accurate description using approximate classical computational chemistry methods like density functional theory (DFT), are ideal candidates for exploiting the potential practical advantages of quantum computing.
By revealing the properties and reactivity of actinides with the very latest quantum software and hardware, this project will pave the way for advancements in defence, energy, healthcare, and space technologies.
1) [https://www.quantinuum.com/computationalchemistry/inquanto][0]
2) Wang, J., Xie, et al. (2019), Adv. Theory Simul., 2: 1900138\.
3) J.T. Pegg, PhD thesis, UCL 2018; J.T. Pegg et al., J. Chem. Phys. 153, 014705 (2020).
[0]: https://www.quantinuum.com/computationalchemistry/inquanto
Lead Participant | Project Cost | Grant Offer |
|---|---|---|
| CAMBRIDGE QUANTUM COMPUTING LIMITED | £89,388 | £ 89,388 |
People |
ORCID iD |
| Michal Krompiec (Project Manager) |