Fault-tolerant resource estimate for quantum chemical simulations: Case study on Li-ion battery electrolyte molecules

• Main Authors: Kim, I.H (Author), Lee, E. (Author), Liu, Y.-H (Author), Pallister, S. (Author), Pol, W. (Author), Roberts, S. (Author)
• Format: Article
• Language: English
• Published: American Physical Society 2022
• Subjects: Case-studies; Computing scheme; Electrolytes; Fault tolerance; Fault tolerant operations; Fault-tolerant; Li-ion battery electrolytes; Lithium-ion batteries; Molecules; Practical solutions; Quanta computers; Quantum chemistry; Quantum Computing; Quantum-chemical simulations; Qubits; Single qubits
• Online Access: View Fulltext in Publisher

 We estimate the resources required in the fusion-based quantum computing scheme to simulate electrolyte molecules in Li-ion batteries on a fault-tolerant, photonic quantum computer. We focus on the molecules that can provide practical solutions to industrially relevant problems. Certain fault-tolerant operations require the use of single-qubit "magic states"prepared by dedicated "magic state factories"(MSFs). Producing and consuming magic states in parallel is typically a prohibitively expensive task, resulting in the serial application of fault-tolerant gates. However, for the systems considered, the MSF constitutes a negligible fraction of the total footprint of the quantum computer, allowing for the use of multiple MSFs to produce magic states in parallel. We suggest architectural and algorithmic techniques that can accommodate such a capability. We propose a method to consume multiple magic states simultaneously, which can potentially lead to an order of magnitude reduction in the computational runtime without additional expense in the footprint. © 2022 authors. Published by the American Physical Society.