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Electronic structure with direct diagonalization on a D-wave quantum annealer.

Alexander Teplukhin1, Brian K Kendrick2, Sergei Tretiak1

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Researchers used the Quantum Annealer Eigensolver (QAE) algorithm on D-Wave hardware to find molecular electronic states. This quantum computing approach offers a new way to solve complex chemistry problems.

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Area of Science:

  • Quantum computing
  • Quantum chemistry

Background:

  • Quantum chemistry is poised for a significant transformation due to advancements in quantum computing.
  • While large-scale universal quantum computers are still developing, research is actively exploring near-term solutions using quantum annealers and gate-based quantum computers.

Purpose of the Study:

  • To implement the Quantum Annealer Eigensolver (QAE) algorithm for solving molecular electronic Hamiltonian eigenvalue-eigenvector problems.
  • To demonstrate the utility of D-Wave quantum annealer hardware for quantum chemistry calculations.

Main Methods:

  • The study employed a matrix formulation of the QAE algorithm.
  • It utilized a power-of-two encoding scheme for efficient qubit resource allocation.
  • The method is hardware-dominant, requiring only one classically optimized parameter.

Main Results:

  • Successfully obtained ground and excited electronic states for various small molecular systems using the D-Wave 2000Q quantum annealer.
  • Demonstrated the feasibility of using current quantum annealing hardware for quantum chemistry applications.

Conclusions:

  • The implemented QAE approach is adaptable to a wide range of conventional electronic structure methods.
  • This work encourages further software development, like qbsolv, for tackling complex optimization problems on quantum hardware.