Simulating quantum chemistry in the seniority-zero space on qubit-based quantum computers

Abstract

Accurate quantum chemistry simulations remain challenging on classical computers for problems of industrially relevant sizes and there is reason for hope that quantum computing may help push the boundaries of what is technically feasible. While variational quantum eigensolver (VQE) algorithms may already turn noisy intermediate scale quantum (NISQ) devices into useful machines, one has to make all efforts to use the scarce quantum resources as efficiently as possible. We combine the so-called seniority-zero, or paired-electron, approximation of computational quantum chemistry with techniques for simulating molecular chemistry on gate-based quantum computers and obtain a very resource efficient quantum simulation algorithm. While some accuracy is lost through the paired-electron approximation, we show that using the freed-up quantum resources for increasing the basis set can lead to more accurate results and reductions in the necessary number of quantum computing runs by several orders of magnitude, already for a simple system like lithium hydride. We also discuss an error mitigation scheme based on post-selection which shows an attractive scaling when the given Hamiltonian format is considered, increasing the viability of its NISQ implementation.

arXiv comment12 pages, 4 figures

References in corpus (27)

• Quantum Computing in the NISQ era and beyond
• A variational eigenvalue solver on a quantum processor
• 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
• Scalable Quantum Simulation of Molecular Energies
• Hartree-Fock on a superconducting qubit quantum computer
• Quantum measurements and the Abelian Stabilizer Problem
• Generalized Unitary Coupled Cluster Wavefunctions for Quantum Computation
• Quantum Simulation of Electronic Structure with Linear Depth and Connectivity
• Quantum algorithms for electronic structure calculations: particle/hole Hamiltonian and optimized wavefunction expansions
• Low Depth Quantum Simulation of Electronic Structure
• Efficient and Noise Resilient Measurements for Quantum Chemistry on Near-Term Quantum Computers
• Matchgates and classical simulation of quantum circuits
• Tapering off qubits to simulate fermionic Hamiltonians
• Faster quantum simulation by randomization
• Is the Trotterized UCCSD Ansatz chemically well-defined?
• Seniority-based coupled cluster theory
• Can single-reference coupled cluster theory describe static correlation?
• Quantum Orbital-Optimized Unitary Coupled Cluster Methods in the Strongly Correlated Regime: Can Quantum Algorithms Outperform their Classical Equivalents?
• Efficient description of strongly correlated electrons with mean-field cost
• Exploiting locality in quantum computation for quantum chemistry
• Pair extended coupled cluster doubles
• Optimizing qubit resources for quantum chemistry simulations in second quantization on a quantum computer
• Compilation by stochastic Hamiltonian sparsification
• Ordering of Trotterization: Impact on Errors in Quantum Simulation of Electronic Structure

Cited by in corpus (28)

• A Quantum Computing View on Unitary Coupled Cluster Theory
• Solving nonlinear differential equations with differentiable quantum circuits
• Emerging quantum computing algorithms for quantum chemistry
• Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
• Orbital-optimized pair-correlated electron simulations on trapped-ion quantum computers
• Purification-based quantum error mitigation of pair-correlated electron simulations
• Quantum Computing: Towards Industry Reference Problems
• Generalized quantum circuit differentiation rules
• Optimized Low-Depth Quantum Circuits for Molecular Electronic Structure using a Separable Pair Approximation
• Simulating the electronic structure of spin defects on quantum computers
• Quantum simulations of Fermionic Hamiltonians with efficient encoding and ansatz schemes
• AGP-based unitary coupled cluster theory for quantum computers
• Chemically Aware Unitary Coupled Cluster with ab initio Calculations on System Model H1: A Refrigerant Chemicals Application
• Reduced density matrix functional theory from an ab initio seniority-zero wave function: Exact and approximate formulations along adiabatic connection paths
• TenCirChem: An Efficient Quantum Computational Chemistry Package for the NISQ Era
• Quantum circuits for the preparation of spin eigenfunctions on quantum computers
• EHA: Entanglement-variational Hardware-efficient Ansatz for Eigensolvers
• State preparation of AGP on a quantum computer without number projection
• Efficient and Robust Parameter Optimization of the Unitary Coupled-Cluster Ansatz
• Parameterized Two-Qubit Gates for Enhanced Variational Quantum Eigensolver
• A Hybrid Qubit Encoding: Splitting Fock Space into Fermionic and Bosonic Subspaces
• A Quantum Algorithmic Approach to Multiconfigurational Valence Bond Theory: Insights from Interpretable Circuit Design
• Quantum Machine Learning of Molecular Energies with Hybrid Quantum-Neural Wavefunction
• Partial conservation of seniority in semi-magic nuclei
• Seniority-zero Linear Canonical Transformation Theory
• Bridging Quantum Computing and Nuclear Structure: Atomic Nuclei on a Trapped-Ion Quantum Computer
• Non-unitary Coupled Cluster Enabled by Mid-circuit Measurements on Quantum Computers
• Quantum Model-Discovery