Moments-based quantum computation of the electric dipole moment of molecular systems

Abstract

With rapid progress being made in the development of platforms for quantum computation, there has been considerable interest in whether present-day and near-term devices can be used to solve problems of relevance. A commonly cited application area is the domain of quantum chemistry. While most experimental demonstrations of quantum chemical calculations on quantum devices have focused on the ground-state electronic energy of the system, other properties of the ground-state, such as the electric dipole moment, are also of interest. Here we employ the quantum computed moments (QCM) method, based on the Lanczos cluster expansion, to estimate the dipole moment of the water molecule on an IBM Quantum superconducting quantum device. The noise-mitigated results agree with full configuration interaction (FCI) calculations to within 0.03 $\pm$ 0.007 debye (2% $\pm$ 0.5%), compared to direct expectation value determination (i.e. VQE) with errors on the order of 0.07 debye (5%), even when the VQE calculation is performed without noise. This demonstrates that moments-based energy estimation techniques can be adapted to noise-robust evaluation of non-energetic ground-state properties of chemical systems.

33 pages, 6 figure (incl. appendices)

References in corpus (20)

• Even more efficient quantum computations of chemistry through tensor hypercontraction
• Downfolding of many-body Hamiltonians using active-space models: extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms
• Chemistry Beyond the Scale of Exact Diagonalization on a Quantum-Centric Supercomputer
• Experimental quantum computational chemistry with optimised unitary coupled cluster ansatz
• Variational Quantum Computation of Molecular Linear Response Properties on a Superconducting Quantum Processor
• Quantum Simulation of Resonant Transitions for Solving the Eigen-problem of an Effective Water Hamiltonian
• N-electron valence perturbation theory with reference wavefunctions from quantum computing: application to the relative stability of hydroxide anion and hydroxyl radical
• Improving the Accuracy of the Variational Quantum Eigensolver for Molecular Systems by the Explicitly-Correlated Perturbative [2]-R12-Correction
• Improving the accuracy and efficiency of quantum connected moments expansions
• Diagonalization of large many-body Hamiltonians on a quantum processor
• Accelerating Quantum Computations of Chemistry Through Regularized Compressed Double Factorization
• Accurate and Efficient Quantum Computations of Molecular Properties Using Daubechies Wavelet Molecular Orbitals: A Benchmark Study against Experimental Data
• Variational quantum solver employing the PDS energy functional
• Noise-robust ground state energy estimates from deep quantum circuits
• Precision ground-state energy calculation for the water molecule on a superconducting quantum processor
• Determination of Molecular Energies via Quantum Imaginary Time Evolution in a Superconducting Qubit System
• Demonstrating Quantum Computation for Quasiparticle Band Structures
• Full Band Structure Calculation of Semiconducting Materials on a Noisy Quantum Processor
• Molecular Properties from Quantum Krylov Subspace Diagonalization
• Arbitrary Ground State Observables from Quantum Computed Moments