Regensburg 2022 – wissenschaftliches Programm
QI 4.2: Poster
Montag, 5. September 2022, 18:00–20:00, P2
Electronic Structure Simulations for Batteries and Fuel Cells Using a Quantum Computer — •Konstantin Lamp1,2, Alejandro D. Somoza1, Felix Rupprecht1, Marina Walt3, Nicolas Vogt3, Giorgio Silvi3, and Birger Horstmann1,2 — 1German Aerospace Center, Wilhelm-Runge Straße 10, 89081 Ulm — 2Helmholtz Institute Ulm, Helmholtzstraße 11, 89081 Ulm — 3HQS Quantum Simulations GmbH, Haid-und-Neu-Strasse 7, 76131 Karlsruhe
In the context of modern energy devices like batteries and fuel cells a description of challenging molecular structures is vital for the advancement of these technologies. However, classical algorithms for the simulation of such systems suffer from an exponential growth in required resources, which may be avoided by exploiting the correspondence between chemical orbitals and qubits of a quantum computer.
In this work, we show a variety of hybrid quantum algorithms for electronic structure calculations performed on the IBM System One quantum computer with state-of-the-art techniques of error mitigation and noise characterization. In particular, 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, like VQSE [Phys.Rev.X 10, 011004] and an extension of the QEOM method [Phys.Rev.Res. 2, 043140]. Furthermore, we investigate techniques like Entanglement Forging [arXiv:2104.10220] that exploit partitions of the initial problem into strongly correlated sectors in order to achieve efficient quantum simulations of larger systems.