Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session W03: Quantum Computing and Other Frontiers in Chemical Physics
3:00 PM–5:24 PM,
Thursday, March 9, 2023
Room: Room 126
Sponsoring
Unit:
DCP
Chair: Steve Smith, South Dakota School of Mines & Technology
Abstract: W03.00002 : Electronic Structure Simulations for Batteries and Fuel Cells Using a Quantum Computer*
3:12 PM–3:24 PM
Presenter:
Konstantin Lamp
(German Aerospace Center (DLR), Institute of Engineering Thermodynamics)
Authors:
Konstantin Lamp
(German Aerospace Center (DLR), Institute of Engineering Thermodynamics)
Alejandro D Somoza
(German Aerospace Center (DLR), Institute of Engineering Thermodynamics)
Felix Rupprecht
(German Aerospace Center (DLR), Institute of Quantum Technologies)
Marina Walt
(HQS Quantum Simulations)
Giorgio Silvi
(HQS Quantum Simulations)
Birger Horstmann
(German Aerospace Center (DLR), Institute of Engineering Thermodynamics)
impossible to solve [1]. In the context of generating, transferring and storing energy, an accurate description of challenging molecular structures is vital for the advancement of these technologies, such as the development of accurate, multi-scale simulations of batteries or the modeling of the interaction between molecules and surfaces, central to the optimal operation of fuel cells.
In this work, we have implemented and evaluated the performance of a variety of hybrid quantum algorithms for the calculation of electronic structure that employ a synergy between classical optimization and quantum computation. We present the results of our simulations of relevant molecules like LiH and H2O on the IBM System One quantum computer, where state-of-the-art techniques of error mitigation have been employed. We focus on a class of hybrid algorithms that leverage additional measurements on the quantum processor without an increase in the complexity of the quantum circuits involved in the calculation, such as the Virtual Quantum Subspace Expansion method [2] that includes corrections to the ground state from virtual excitations. Finally, we investigate techniques like Entanglement Forging [3] that exploit partitions of the initial problem into strongly correlated sectors in order to achieve efficient quantum simulations of challenging systems like water.
[1] McArdle, S. et al. Rev. Mod. Phys., 92, 015003 (2020)
[2] Takeshita, T. et al. Phys. Rev. X, 10, 011004 (2020)
[3] Eddins, A. et al. arXiv:2104.10220 (2021)
*This work been supported by the Ministery of Economy and Tourism of Baden-Würtemberg under the project QuESt.
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