Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze

Abstract

ADAPT-VQE is a robust algorithm for hybrid quantum-classical simulations of quantum chemical systems on near-term quantum computers. While its iterative process systematically reaches the ground state energy, ADAPT-VQE is sensitive to local energy minima, leading to over-parameterized ansätze. We introduce the Overlap-ADAPT-VQE to grow wave-functions by maximizing their overlap with any intermediate target wave-function that already captures some electronic correlation. By avoiding building the ansatz in the energy landscape strewn with local minima, the Overlap-ADAPT-VQE produces ultra-compact ansätze suitable for high-accuracy initializations of a new ADAPT procedure. Spectacular advantages over ADAPT-VQE are observed for strongly correlated systems including massive savings in circuit depth. Since this compression strategy can also be initialized with accurate Selected-Configuration Interaction (SCI) classical target wave-functions, it paves the way for chemically accurate simulations of larger systems, and strengthens the promise of decisively surpassing classical quantum chemistry through the power of quantum computing.

References in corpus (34)

• SciPy 1.0--Fundamental Algorithms for Scientific Computing in Python
• A variational eigenvalue solver on a quantum processor
• Hardware-efficient Variational Quantum Eigensolver for Small Molecules and Quantum Magnets
• The theory of variational hybrid quantum-classical algorithms
• Quantum computational chemistry
• Quantum Chemistry in the Age of Quantum Computing
• Simulated Quantum Computation of Molecular Energies
• The Variational Quantum Eigensolver: a review of methods and best practices
• An adaptive variational algorithm for exact molecular simulations on a quantum computer
• A quantum algorithm providing exponential speed increase for finding eigenvalues and eigenvectors
• Heat-bath Configuration Interaction: An efficient selected CI algorithm inspired by heat-bath sampling
• Generalized Unitary Coupled Cluster Wavefunctions for Quantum Computation
• qubit-ADAPT-VQE: An adaptive algorithm for constructing hardware-efficient ansatze on a quantum processor
• A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks
• Exact Parameterization of Fermionic Wave Functions via Unitary Coupled Cluster Theory
• Reference Energies for Double Excitations
• Generalized Jordan-Wigner Transformations
• Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
• The Ground State Electronic Energy of Benzene
• Variational Quantum Eigensolver with Fewer Qubits
• Qubit-excitation-based adaptive variational quantum eigensolver
• Universal simulation of Hamiltonian dynamics for qudits
• Adaptive Variational Quantum Dynamics Simulations
• Efficient quantum circuits for quantum computational chemistry
• Fixed-Node Diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions
• ADAPT-VQE is insensitive to rough parameter landscapes and barren plateaus
• Adaptive Variational Quantum Imaginary Time Evolution Approach for Ground State Preparation
• Orbital-optimized pair-correlated electron simulations on trapped-ion quantum computers
• The performance of CIPSI on the ground state electronic energy of benzene
• Variational quantum eigensolver techniques for simulating carbon monoxide oxidation
• Unitary Selective Coupled-Cluster Method
• Towards near-exact solutions of molecular electronic structure: Full coupled-cluster reduction with a second-order perturbative correction
• Calculating the ground state energy of benzene under spatial deformations with noisy quantum computing
• Extension of the Trotterized Unitary Coupled Cluster to Triple Excitations

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• Towards Efficient Quantum Computing for Quantum Chemistry: Reducing Circuit Complexity with Transcorrelated and Adaptive Ansatz Techniques
• Distributed Quantum Computing for Chemical Applications
• Classical Pre-optimization Approach for ADAPT-VQE: Maximizing the Potential of High-Performance Computing Resources to Improve Quantum Simulation of Chemical Applications
• Understanding and mitigating noise in molecular quantum linear response for spectroscopic properties on quantum computers
• Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction
• A Quantum Annealing Protocol to Solve the Nuclear Shell Model
• Adaptive variational quantum dynamics simulations with compressed circuits and fewer measurements
• Greedy Gradient-free Adaptive Variational Quantum Algorithms on a Noisy Intermediate Scale Quantum Computer
• Non-Iterative Disentangled Unitary Coupled-Cluster based on Lie-algebraic structure
• Reinforcement learning with learned gadgets to tackle hard quantum problems on real hardware
• Simulating the Fermi-Hubbard model with long-range hopping on a quantum computer
• OnionVQE Optimization Strategy for Ground State Preparation on NISQ Devices
• Adaptive Quantum Generative Training using an Unbounded Loss Function
• Variational Quantum Subspace Construction via Symmetry-Preserving Cost Functions
• Shot-Efficient ADAPT-VQE via Reused Pauli Measurements and Variance-Based Shot Allocation
• Hamiltonian Expressibility for Ansatz Selection in Variational Quantum Algorithms