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The Localized Active Space Method with Unitary Selective Coupled Cluster.

Abhishek Mitra1, Ruhee D'Cunha1, Qiaohong Wang2

  • 1Department of Chemistry, Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, Illinois 60637, United States.

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|September 10, 2024
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Summary
This summary is machine-generated.

We developed a new quantum algorithm, localized active space unitary selective coupled cluster singles and doubles (LAS-USCCSD), to improve quantum chemistry calculations. This method significantly reduces computational resources, making complex simulations more feasible on current quantum hardware.

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Area of Science:

  • Quantum Computing
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Accurate quantum chemistry calculations are crucial for understanding molecular behavior.
  • Hybrid quantum-classical algorithms offer a promising approach for tackling complex chemical problems.
  • Near-term quantum computers require efficient algorithms to overcome limitations in qubit count and coherence times.

Purpose of the Study:

  • To introduce and evaluate the localized active space unitary selective coupled cluster singles and doubles (LAS-USCCSD) method.
  • To assess the efficiency of LAS-USCCSD in reducing computational cost for quantum chemistry simulations.
  • To demonstrate the applicability of LAS-USCCSD for calculating molecular properties and magnetic coupling constants.

Main Methods:

  • Development of the LAS-USCCSD hybrid quantum-classical algorithm.
  • Classical localized active space self-consistent field (LASSCF) calculation.
  • Selective identification of crucial cluster amplitudes for variational quantum eigensolver (VQE) implementation.
  • Benchmarking against the localized active space unitary coupled cluster (LAS-UCCSD) method.

Main Results:

  • LAS-USCCSD significantly reduces the number of required parameters by at least one order of magnitude.
  • The method achieves comparable accuracy to LAS-UCCSD in calculating total energies for systems like (H2)2, (H2)4, and trans-butadiene.
  • Accurate calculation of the magnetic coupling constant for a bimetallic compound [Cr2(OH)3(NH3)6]3+ was demonstrated.
  • Reduced circuit depth was observed, which is critical for near-term quantum hardware.

Conclusions:

  • LAS-USCCSD offers a more efficient approach for multireference quantum chemistry calculations.
  • The algorithm's ability to reduce parameters and circuit depth is vital for practical implementation on noisy intermediate-scale quantum (NISQ) devices.
  • This work paves the way for more accessible and accurate quantum simulations in chemistry and materials science.