Variational quantum eigensolver techniques for simulating carbon monoxide oxidation

Abstract

A family of Variational Quantum Eigensolver (VQE) methods is designed to maximize the resource of existing noisy intermediate-scale quantum (NISQ) devices. However, VQE approaches encounter various difficulties in simulating molecules of industrially relevant sizes, among which the choice of the ansatz for the molecular wavefunction plays a crucial role. In this work, we push forward the capabilities of adaptive variational algorithms (ADAPT-VQE) by demonstrating that the measurement overhead can be significantly reduced via adding multiple operators at each step while keeping the ansatz compact. Within the proposed approach, we simulate a set of molecules, O${}_2$, CO, and CO${}_2$, participating in the carbon monoxide oxidation processes using the statevector simulator and compare our findings with the results obtained using VQE-UCCSD and classical methods. Based on these results, we estimate the energy characteristics of the chemical reaction. Our results pave the way to the use of variational approaches for solving practically relevant chemical problems.

arXiv comment17+2 pages, 6+4 figures, 2 tables; v3: more detailed analysis of qubit pools, reformulated the qubit pool completeness criteria in reduced qubit space and proposed an automated computational scheme for constructing pools

References in corpus (26)

• A variational eigenvalue solver on a quantum processor
• Variational Quantum Algorithms
• Hardware-efficient Variational Quantum Eigensolver for Small Molecules and Quantum Magnets
• Barren plateaus in quantum neural network training landscapes
• Quantum computational chemistry
• Recent developments in the PySCF program package
• Evaluating analytic gradients on quantum hardware
• An adaptive variational algorithm for exact molecular simulations on a quantum computer
• Quantum algorithms for quantum chemistry and quantum materials science
• Generalized Unitary Coupled Cluster Wavefunctions for Quantum Computation
• qubit-ADAPT-VQE: An adaptive algorithm for constructing hardware-efficient ansatze on a quantum processor
• Quantum algorithms for electronic structure calculations: particle/hole Hamiltonian and optimized wavefunction expansions
• Efficient Symmetry-Preserving State Preparation Circuits for the Variational Quantum Eigensolver Algorithm
• Exact Parameterization of Fermionic Wave Functions via Unitary Coupled Cluster Theory
• Is the Trotterized UCCSD Ansatz chemically well-defined?
• Reducing qubit requirements for quantum simulation using molecular point group symmetries
• Efficient quantum circuits for quantum computational chemistry
• Accuracy and Resource Estimations for Quantum Chemistry on a Near-term Quantum Computer
• A Feasible Approach for Automatically Differentiable Unitary Coupled-Cluster on Quantum Computers
• Quantum Chemistry Simulations of Dominant Products in Lithium-Sulfur Batteries
• How will quantum computers provide an industrially relevant computational advantage in quantum chemistry?
• Benchmarking adaptive variational quantum eigensolvers
• An efficient adaptive variational quantum solver of the Schrodinger equation based on reduced density matrices
• Avoiding symmetry roadblocks and minimizing the measurement overhead of adaptive variational quantum eigensolvers
• VQE Method: A Short Survey and Recent Developments
• Computational Chemistry on Quantum Computers: Ground state estimation

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