Electronic structure with direct diagonalization on a D-Wave quantum annealer

Abstract

Quantum chemistry is regarded to be one of the first disciplines that will be revolutionized by quantum computing. Although universal quantum computers of practical scale may be years away, various approaches are currently being pursued to solve quantum chemistry problems on near-term gate-based quantum computers and quantum annealers by developing the appropriate algorithm and software base. This work implements the general Quantum Annealer Eigensolver (QAE) algorithm to solve the molecular electronic Hamiltonian eigenvalue-eigenvector problem on a D-Wave 2000Q quantum annealer. The approach is based on the matrix formulation, efficiently uses qubit resources based on a power-of-two encoding scheme and is hardware-dominant relying on only one classically optimized parameter. We demonstrate the use of D-Wave hardware for obtaining ground and electronically excited states across a variety of small molecular systems. This approach can be adapted for use by a vast majority of electronic structure methods currently implemented in conventional quantum-chemical packages. The results of this work will encourage further development of software such as qbsolv which has promising applications in emerging quantum information processing hardware and is able to address large and complex optimization problems intractable for classical computers.

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Cited by in corpus (17)

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• Basic Elements for Simulations of Standard Model Physics with Quantum Annealers: Multigrid and Clock States
• The Basics of Quantum Computing for Chemists
• Quantum algorithms for scientific computing
• Molecular Dynamics on Quantum Annealers
• Classical simulation and theory of quantum annealing in a thermal environment
• A QUBO Algorithm to Compute Eigenvectors of Symmetric Matrices
• A Quantum Annealing Protocol to Solve the Nuclear Shell Model
• First-quantized adiabatic time evolution for the ground state of a many-electron system and the optimal nuclear configuration
• Analysis of the shortest vector problems with the quantum annealing to search the excited states
• How to experimentally evaluate the adiabatic condition for quantum annealing
• Quantum Simulation of Molecular Dynamics Processes -- A Benchmark Study Using Classical Simulator and Present-Day Quantum Hardware
• Sampling electronic structure QUBOs with Ocean and Mukai solvers
• Electronic Structure Theory with Molecular Point Group Symmetries on Quantum Annealers
• Analog Quantum Approximate Optimization Algorithm
• Solving Helmholtz problems with finite elements on a quantum annealer
• Detailed Account of Complexity for Implementation of Some Gate-Based Quantum Algorithms