Simulation of a Diels-Alder Reaction on a Quantum Computer

Abstract

The simulation of chemical reactions is an anticipated application of quantum computers. Using a Diels-Alder reaction as a test case, in this study we explore the potential applications of quantum algorithms and hardware in investigating chemical reactions. Our specific goal is to calculate the activation barrier of a reaction between ethylene and cyclopentadiene forming a transition state. To achieve this goal, we use quantum algorithms for near-term quantum hardware (entanglement forging and quantum subspace expansion) and classical post-processing (many-body perturbation theory) in concert. We conduct simulations on IBM quantum hardware using up to 8 qubits, and compute accurate activation barriers in the reaction between cyclopentadiene and ethylene by accounting for both static and dynamic electronic correlation. This work illustrates a hybrid quantum-classical computational workflow to study chemical reactions on near-term quantum devices, showcasing the potential of quantum algorithms and hardware in accurately calculating activation barriers.

References in corpus (24)

• Quantum computational chemistry
• Quantum Chemistry in the Age of Quantum Computing
• Recent developments in the PySCF program package
• The Variational Quantum Eigensolver: a review of methods and best practices
• An adaptive variational algorithm for exact molecular simulations on a quantum computer
• Quantum algorithms for quantum chemistry and quantum materials science
• Hybrid Quantum-Classical Hierarchy for Mitigation of Decoherence and Determination of Excited States
• Simulating chemistry using quantum computers
• Demonstration of fidelity improvement using dynamical decoupling with superconducting qubits
• Doubling the size of quantum simulators by entanglement forging
• Application of fermionic marginal constraints to hybrid quantum algorithms
• Reducing qubit requirements for quantum simulation using molecular point group symmetries
• Quantum simulation of electronic structure with a transcorrelated Hamiltonian: improved accuracy with a smaller footprint on the quantum computer
• Quantum HF/DFT-Embedding Algorithms for Electronic Structure Calculations: Scaling up to Complex Molecular Systems
• Toward Practical Quantum Embedding Simulation of Realistic Chemical Systems on Near-term Quantum Computers
• Chemistry on quantum computers with virtual quantum subspace expansion
• Quantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor
• Fluid fermionic fragments for optimizing quantum measurements of electronic Hamiltonians in the variational quantum eigensolver
• N-electron valence perturbation theory with reference wavefunctions from quantum computing: application to the relative stability of hydroxide anion and hydroxyl radical
• Challenges in the use of quantum computing hardware-efficient Ansatze in electronic structure theory
• Quantum-Selected Configuration Interaction: classical diagonalization of Hamiltonians in subspaces selected by quantum computers
• Hierarchical Clifford transformations to reduce entanglement in quantum chemistry wavefunctions
• Entanglement Forging with generative neural network models
• Resource frugal optimizer for quantum machine learning

Cited by in corpus (3)

• Quantum Simulation of Molecular Dynamics Processes -- A Benchmark Study Using Classical Simulator and Present-Day Quantum Hardware
• Quantum Simulations of Chemical Reactions: Achieving Accuracy with NISQ Devices
• Hyperfine Coupling Constants on Quantum Computers: Performance, Errors, and Future Prospects