Optimized Low-Depth Quantum Circuits for Molecular Electronic Structure using a Separable Pair Approximation

Abstract

We present a classically solvable model that leads to optimized low-depth quantum circuits leveraging separable pair approximations. The obtained circuits are well suited as a baseline circuit for emerging quantum hardware and can, in the long term, provide significantly improved initial states for quantum algorithms. The associated wavefunctions can be represented with linear memory requirement which allows classical optimization of the circuits and naturally defines a minimum benchmark for quantum algorithms. In this work, we employ directly determined pair-natural orbitals within a basis-set-free approach. This leads to an accurate representation of the one- and many-body parts for weakly correlated systems and we explicitly illustrate how the model can be integrated into variational and projective quantum algorithms for stronger correlated systems.

References in corpus (9)

• Simulated Quantum Computation of Molecular Energies
• A Quantum Computing View on Unitary Coupled Cluster Theory
• Exact Parameterization of Fermionic Wave Functions via Unitary Coupled Cluster Theory
• Is the Trotterized UCCSD Ansatz chemically well-defined?
• A Feasible Approach for Automatically Differentiable Unitary Coupled-Cluster on Quantum Computers
• Excited States From State Specific Orbital Optimized Pair Coupled Cluster
• Tequila: A platform for rapid development of quantum algorithms
• Minimal matrix product states and generalizations of mean-field and geminal wavefunctions
• Custom fermionic codes for quantum simulation

Cited by in corpus (25)

• The Variational Quantum Eigensolver: a review of methods and best practices
• On the practical usefulness of the Hardware Efficient Ansatz
• Towards a Larger Molecular Simulation on the Quantum Computer: Up to 28 Qubits Systems Accelerated by Point Group Symmetry
• Toward Practical Quantum Embedding Simulation of Realistic Chemical Systems on Near-term Quantum Computers
• Synergy Between Quantum Circuits and Tensor Networks: Short-cutting the Race to Practical Quantum Advantage
• Improving the Accuracy of the Variational Quantum Eigensolver for Molecular Systems by the Explicitly-Correlated Perturbative [2]-R12-Correction
• AGP-based unitary coupled cluster theory for quantum computers
• Molecular Quantum Circuit Design: A Graph-Based Approach
• State Preparation Boosters for Early Fault-Tolerant Quantum Computation
• Chemically Aware Unitary Coupled Cluster with ab initio Calculations on System Model H1: A Refrigerant Chemicals Application
• Partitioning Quantum Chemistry Simulations with Clifford Circuits
• Identification of topological phases using classically-optimized variational quantum eigensolver
• State preparation of AGP on a quantum computer without number projection
• A Quantum Algorithmic Approach to Multiconfigurational Valence Bond Theory: Insights from Interpretable Circuit Design
• A Hybrid Qubit Encoding: Splitting Fock Space into Fermionic and Bosonic Subspaces
• Toward Reliability in the NISQ Era: Robust Interval Guarantee for Quantum Measurements on Approximate States
• Shallow quantum circuits for efficient preparation of Slater determinants and correlated states on a quantum computer
• Hamiltonian-based graph-state ansatz for variational quantum algorithms
• Multireference error mitigation for quantum computation of chemistry
• Connections between Richardson-Gaudin States, Perfect-Pairing, and Pair Coupled-Cluster Theory
• Leveraging commuting groups for an efficient variational Hamiltonian ansatz
• Stabilizer configuration interaction: Finding molecular subspaces with error detection properties
• State Specific Measurement Protocols for the Variational Quantum Eigensolver
• Mitigating the measurement overhead of ADAPT-VQE with optimised informationally complete generalised measurements
• OnionVQE Optimization Strategy for Ground State Preparation on NISQ Devices