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Many-Body Excited States with a Contracted Quantum Eigensolver.

Scott E Smart1, Davis M Welakuh1, Prineha Narang1

  • 1College of Letters and Science, Physical Sciences Division, University of California, Los Angeles, California 90095, United States.

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We introduce an excited-state approach based on the contracted quantum eigensolver (ES-CQE) for quantum computing. This method achieves near-exact accuracy for calculating electronic states, even in strongly correlated systems.

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Area of Science:

  • Quantum Computing
  • Computational Chemistry
  • Quantum Algorithms

Background:

  • Accurate calculation of ground and excited states is crucial for near-term quantum computing.
  • Efficient algorithms are needed to explore viable quantum computational chemistry directions.

Purpose of the Study:

  • Develop an efficient excited-state quantum algorithm.
  • Assess the performance of the contracted quantum eigensolver (ES-CQE) for electronic structure calculations.

Main Methods:

  • Developed an excited-state approach based on the contracted quantum eigensolver (ES-CQE).
  • Focused on the anti-Hermitian part of the Schrödinger equation, yielding a two-body unitary ansatz.
  • Investigated symmetries, initial states, and constraints in the H4 system.

Main Results:

  • The ES-CQE achieved near-exact accuracy for most electronic states.
  • The method performed well across regions of strong and weak electron correlation.
  • Identified challenging cases for the two-body unitary ansatz.

Conclusions:

  • The ES-CQE is a promising method for calculating excited states on quantum computers.
  • The approach demonstrates high accuracy and efficiency for electronic structure problems.
  • Further investigation is needed for specific challenging scenarios with two-body unitary ansatz.