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Two Algorithms for Excited-State Quantum Solvers: Theory and Application to EOM-UCCSD.

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New quantum algorithms efficiently simulate molecular excited states on noisy quantum devices. These methods, inspired by classical algorithms, improve accuracy for quantum chemistry applications.

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Area of Science:

  • Quantum Computing
  • Computational Chemistry
  • Quantum Algorithms

Background:

  • Noisy Intermediate-Scale Quantum (NISQ) devices offer potential for quantum chemistry simulations but suffer from errors.
  • Existing NISQ algorithms primarily focus on ground-state simulations, with excited-state calculations remaining a significant challenge.

Purpose of the Study:

  • To develop and implement cost-efficient algorithms for simulating molecular excited states on NISQ hardware.
  • To adapt classical computational methods for quantum computing applications in quantum chemistry.

Main Methods:

  • Implementation of the Davidson algorithm within the quantum self-consistent equation-of-motion unitary coupled-cluster (q-sc-EOM-UCC) framework.
  • Development and testing of circuit strategies for targeted excited-state generation on quantum hardware.
  • Simulation of small molecules (H2, H4, LiH, H2O) using the proposed algorithms.

Main Results:

  • The proposed q-sc-EOM-UCC/Davidson algorithms demonstrate capability in targeting specific excited states.
  • Performance and accuracy of the algorithms were validated through molecular simulations.
  • The algorithms show promise for practical excited-state simulations on near-term quantum devices.

Conclusions:

  • The developed quantum algorithms effectively address the challenge of excited-state simulations on NISQ computers.
  • The integration of classical algorithmic concepts enhances the applicability of quantum chemistry simulations.
  • These cost-efficient methods pave the way for more advanced quantum simulations of molecular excited states.