Toward Practical Quantum Embedding Simulation of Realistic Chemical Systems on Near-term Quantum Computers

Abstract

Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such as LiH and hydrogen chains of up to 12 qubits, by using quantum algorithms such as variational quantum eigensolver (VQE). Yet, originating from limitations of the size and the fidelity of near-term quantum hardware, how to accurately simulate large realistic molecules remains a challenge. Here, integrating an adaptive energy sorting strategy and a classical computational method, the density matrix embedding theory, which effectively finds a shallower quantum circuit and reduces the problem size, respectively, we show a means to circumvent the limitations and demonstrate the potential toward solving real chemical problems. We numerically test the method for the hydrogenation reaction of C6H8 and the equilibrium geometry of the C18 molecule, with basis sets up to cc-pVDZ (at most 144 qubits). The simulation results show accuracies comparable to those of advanced quantum chemistry methods such as coupled-cluster or even full configuration interaction, while the number of qubits required is reduced by an order of magnitude (from 144 qubits to 16 qubits for the C18 molecule) compared to conventional VQE. Our work implies the possibility of solving industrial chemical problems on near-term quantum devices.

14 pages, 5 figures, 1 table

References in corpus (22)

• Variational Quantum Algorithms
• Noisy intermediate-scale quantum (NISQ) algorithms
• Simulated Quantum Computation of Molecular Energies
• Hybrid quantum-classical algorithms and quantum error mitigation
• Quantum embedding theories
• Even more efficient quantum computations of chemistry through tensor hypercontraction
• Quantum computing enhanced computational catalysis
• Multireference Correlation in Long Molecules with the Quadratic Scaling Density Matrix Renormalization Group
• Efficient estimation of Pauli observables by derandomization
• Doubling the size of quantum simulators by entanglement forging
• Correlation-Informed Permutation of Qubits for Reducing Ansatz Depth in VQE
• Towards a Larger Molecular Simulation on the Quantum Computer: Up to 28 Qubits Systems Accelerated by Point Group Symmetry
• Experimental quantum state measurement with classical shadows
• Quantum HF/DFT-Embedding Algorithms for Electronic Structure Calculations: Scaling up to Complex Molecular Systems
• Non-equilibrium Steady State Conductivity in Cyclo[18]carbon and Its Boron Nitride Analogue
• Reduced Density Matrix Sampling: Self-consistent Embedding and Multiscale Electronic Structure on Current Generation Quantum Computers
• Optimized Low-Depth Quantum Circuits for Molecular Electronic Structure using a Separable Pair Approximation
• Resolving Correlated States of Benzyne on a Quantum Computer with an Error-Mitigated Quantum Contracted Eigenvalue Solver
• A variational quantum eigensolver for dynamic correlation functions
• Energy-weighted density matrix embedding of open correlated chemical fragments
• Quantum-Classical Hybrid Algorithm for the Simulation of All-Electron Correlation
• The Fermionic Quantum Emulator

Cited by in corpus (26)

• The Variational Quantum Eigensolver: a review of methods and best practices
• Near-Term Quantum Computing Techniques: Variational Quantum Algorithms, Error Mitigation, Circuit Compilation, Benchmarking and Classical Simulation
• A Hybrid Quantum Computing Pipeline for Real World Drug Discovery
• Quantum Phase Recognition via Quantum Kernel Methods
• Ab initio Quantum Simulation of Strongly Correlated Materials with Quantum Embedding
• Simulating Noisy Variational Quantum Algorithms: A Polynomial Approach
• On the effective reconstruction of expectation values from ab initio quantum embedding
• Bootstrap Embedding on a Quantum Computer
• Efficient quantum imaginary time evolution by drifting real time evolution: an approach with low gate and measurement complexity
• TenCirChem: An Efficient Quantum Computational Chemistry Package for the NISQ Era
• Fault-tolerant quantum algorithms for quantum molecular systems: A survey
• Platinum-based Catalysts for Oxygen Reduction Reaction simulated with a Quantum Computer
• Extension of the Trotterized Unitary Coupled Cluster to Triple Excitations
• Tailored and Externally Corrected Coupled Cluster with Quantum Inputs
• A general framework for active space embedding methods: applications in quantum computing
• Towards chemical accuracy with shallow quantum circuits: A Clifford-based Hamiltonian engineering approach
• Simulation of a Diels-Alder Reaction on a Quantum Computer
• Calculating the energy profile of an enzymatic reaction on a quantum computer
• Differentiable matrix product states for simulating variational quantum computational chemistry
• Quantum computing quantum Monte Carlo algorithm
• Extending Quantum Computing through Subspace, Embedding and Classical Molecular Dynamics Techniques
• Large-scale Efficient Molecule Geometry Optimization with Hybrid Quantum-Classical Computing
• Local Potential Functional Embedding Theory of Molecular Systems: Localized Orbital-Based Embedding from an Exact Density-Functional Perspective
• Harnessing Quantum Computing for Energy Materials: Opportunities and Challenges
• Simulating methylamine using symmetry adapted qubit-excitation-based variational quantum eigensolver
• Orbital Expansion Variational Quantum Eigensolver: Enabling Efficient Simulation of Molecules with Shallow Quantum Circuit