Quantum simulation of battery materials using ionic pseudopotentials

Abstract

Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons explicitly results in a reduction in the number of plane waves needed to accurately represent the states of a system. In this work, we introduce a quantum algorithm that uses pseudopotentials to reduce the cost of simulating periodic materials on a quantum computer. We use a qubitization-based quantum phase estimation algorithm that employs a first-quantization representation of the Hamiltonian in a plane-wave basis. We address the challenge of incorporating the complexity of pseudopotentials into quantum simulations by developing highly-optimized compilation strategies for the qubitization of the Hamiltonian. This includes a linear combination of unitaries decomposition that leverages the form of separable pseudopotentials. Our strategies make use of quantum read-only memory subroutines as a more efficient alternative to quantum arithmetic. We estimate the computational cost of applying our algorithm to simulating lithium-excess cathode materials for batteries, where more accurate simulations are needed to inform strategies for gaining reversible access to the excess capacity they offer. We estimate the number of qubits and Toffoli gates required to perform sufficiently accurate simulations with our algorithm for three materials: lithium manganese oxide, lithium nickel-manganese oxide, and lithium manganese oxyfluoride. Our optimized compilation strategies result in a pseudopotential-based quantum algorithm with a total Toffoli cost four orders of magnitude lower than the previous state of the art for a fixed target accuracy.

References in corpus (32)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn
• Hardware-efficient Variational Quantum Eigensolver for Small Molecules and Quantum Magnets
• Pseudopotentials for high-throughput DFT calculations
• Quantum computational chemistry
• Hamiltonian Simulation by Qubitization
• Optimal Hamiltonian Simulation by Quantum Signal Processing
• Elucidating Reaction Mechanisms on Quantum Computers
• A Theory of Trotter Error
• Quantum Simulation of Electronic Structure with Linear Depth and Connectivity
• A Game of Surface Codes: Large-Scale Quantum Computing with Lattice Surgery
• Encoding Electronic Spectra in Quantum Circuits with Linear T Complexity
• Even more efficient quantum computations of chemistry through tensor hypercontraction
• Low Depth Quantum Simulation of Electronic Structure
• Quantum computing enhanced computational catalysis
• Is there evidence for exponential quantum advantage in quantum chemistry?
• Qubitization of Arbitrary Basis Quantum Chemistry Leveraging Sparsity and Low Rank Factorization
• Heisenberg-limited ground state energy estimation for early fault-tolerant quantum computers
• Exponentially more precise quantum simulation of fermions I: Quantum chemistry in second quantization
• Fault-tolerant resource estimate for quantum chemical simulations: Case study on Li-ion battery electrolyte molecules
• Quantum Simulation of Chemistry with Sublinear Scaling in Basis Size
• A randomized quantum algorithm for statistical phase estimation
• Even shorter quantum circuit for phase estimation on early fault-tolerant quantum computers with applications to ground-state energy estimation
• Lattice Surgery with a Twist: Simplifying Clifford Gates of Surface Codes
• Quantum Chemistry Simulations of Dominant Products in Lithium-Sulfur Batteries
• Simulating the dynamics of time-dependent Hamiltonians with a truncated Dyson series
• Hamiltonian Simulation in the Interaction Picture
• Simulating key properties of lithium-ion batteries with a fault-tolerant quantum computer
• Hybridized Methods for Quantum Simulation in the Interaction Picture
• Reducing molecular electronic Hamiltonian simulation cost for Linear Combination of Unitaries approaches
• Wavefunction preparation and resampling using a quantum computer
• Quantum Computation for Periodic Solids in Second Quantization

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• Benchmarking quantum computers
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• Quantum Simulations of Chemistry in First Quantization with any Basis Set
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• A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
• Quantum Computation of Electronic Structure with Projector Augmented-Wave Method and Plane Wave Basis Set
• LUCI in the Surface Code with Dropouts