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Quantum-Inspired Algorithm for the Factorized Form of Unitary Coupled Cluster Theory.

Jia Chen1,2, Hai-Ping Cheng1,2, James K Freericks3

  • 1Department of Physics, University of Florida, Gainesville, Florida 32611, USA.

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|January 27, 2021
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This summary is machine-generated.

A new quantum-inspired algorithm for factorized unitary coupled cluster theory (UCC) offers accurate electronic structure calculations. This method excels for both weakly and strongly correlated molecules, outperforming traditional approaches.

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Area of Science:

  • Quantum chemistry and computational physics.
  • Development of novel algorithms for electronic structure calculations.

Background:

  • Unitary Coupled Cluster (UCC) theory is a key wave-function ansatz for quantum computing algorithms like the Variational Quantum Eigensolver.
  • Accurate electronic structure methods are crucial for understanding molecular properties and chemical reactions.

Purpose of the Study:

  • To present a quantum-inspired classical algorithm for the factorized form of UCC.
  • To benchmark the accuracy and efficiency of this UCC approach for molecular calculations.
  • To enable robust comparison with quantum computing results and extend coupled-cluster methods to strongly correlated systems.

Main Methods:

  • Development of a classical algorithm based on an exact operator identity for individual UCC factors.
  • Implementation and application of the algorithm to calculate the electronic structure of H10 linear chains and H2O molecules.
  • Utilized single and double zeta (ζ) basis sets for the calculations.

Main Results:

  • The factorized UCC method demonstrates accuracy comparable to conventional Coupled Cluster (CC) theory for weakly correlated molecules.
  • For strongly correlated molecules, where CC theory often fails, UCC significantly surpasses the Configuration Interaction (CI) ansatz.
  • The method proves to be accurate, efficient, and reliable across both weakly and strongly correlated electronic regimes.

Conclusions:

  • The factorized form of UCC is a highly effective electronic structure method.
  • This classical algorithm provides a reliable tool for benchmarking quantum computing outputs.
  • It facilitates the application of advanced coupled-cluster techniques to challenging, strongly correlated molecular systems.