N-electron valence perturbation theory with reference wavefunctions from quantum computing: application to the relative stability of hydroxide anion and hydroxyl radical

Abstract

Quantum simulations of the hydroxide anion and hydroxyl radical are reported, employing variational quantum algorithms for near-term quantum devices. The energy of each species is calculated along the dissociation curve, to obtain information about the stability of the molecular species being investigated. It is shown that simulations restricted to valence spaces incorrectly predict the hydroxyl radical to be more stable than the hydroxide anion. Inclusion of dynamical electron correlation from non-valence orbitals is demonstrated, through the integration of the variational quantum eigensolver and quantum subspace expansion methods in the workflow of N-electron valence perturbation theory, and shown to correctly predict the hydroxide anion to be more stable than the hydroxyl radical, provided that basis sets with diffuse orbitals are also employed. Finally, we calculate the electron affinity of the hydroxyl radical using an aug-cc-pVQZ basis on IBM's quantum devices.

arXiv comment12 pages, 6 figures

References in corpus (36)

• A variational eigenvalue solver on a quantum processor
• Variational Quantum Algorithms
• Quantum Simulation
• The theory of variational hybrid quantum-classical algorithms
• A Quantum Approximate Optimization Algorithm
• Quantum computational chemistry
• Quantum Chemistry in the Age of Quantum Computing
• Error mitigation for short-depth quantum circuits
• Recent developments in the PySCF program package
• Intrinsic atomic orbitals: An unbiased bridge between quantum theory and chemical concepts
• Extending the computational reach of a noisy superconducting quantum processor
• Quantum algorithms for quantum chemistry and quantum materials science
• Hybrid Quantum-Classical Hierarchy for Mitigation of Decoherence and Determination of Excited States
• Robust determination of molecular spectra on a quantum processor
• Cloud Quantum Computing of an Atomic Nucleus
• Quantum algorithms for electronic structure calculations: particle/hole Hamiltonian and optimized wavefunction expansions
• Mitigating measurement errors in multi-qubit experiments
• Trading classical and quantum computational resources
• Scalable mitigation of measurement errors on quantum computers
• Simulating Large Quantum Circuits on a Small Quantum Computer
• Automated construction of molecular active spaces from atomic valence orbitals
• Option Pricing using Quantum Computers
• Tapering off qubits to simulate fermionic Hamiltonians
• Emerging quantum computing algorithms for quantum chemistry
• Increasing the representation accuracy of quantum simulations of chemistry without extra quantum resources
• Doubling the size of quantum simulators by entanglement forging
• A Non-Orthogonal Variational Quantum Eigensolver
• Reducing qubit requirements for quantum simulation using molecular point group symmetries
• Constructing a virtual two-qubit gate by sampling single-qubit operations
• Quantum simulation with hybrid tensor networks
• A time-dependent formulation of multi-reference perturbation theory
• Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes
• Few-qubit quantum-classical simulation of strongly correlated lattice fermions
• Generalization of intrinsic orbitals to Kramers-paired quaternion spinors, molecular fragments and valence virtual spinors
• Towards the Practical Application of Near-Term Quantum Computers in Quantum Chemistry Simulations: A Problem Decomposition Approach
• Quantum simulations of molecular systems with intrinsic atomic orbitals

Cited by in corpus (9)

• Quantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor
• Quantum-centric computation of molecular excited states with extended sample-based quantum diagonalization
• Tailored and Externally Corrected Coupled Cluster with Quantum Inputs
• Simulation of a Diels-Alder Reaction on a Quantum Computer
• More quantum chemistry with fewer qubits
• Coupled cluster method tailored with quantum computing
• FragPT2: Multi-Fragment Wavefunction Embedding with Perturbative Interactions
• Moments-based quantum computation of the electric dipole moment of molecular systems
• Enhancing quantum computations with the synergy of auxiliary field quantum Monte Carlo and computational basis tomography