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Quantum computing enables single calculations for chemical reactions, identifying ground states without pre-specifying spin. This study used the variational quantum eigensolver (VQE) for PtCO, successfully distinguishing spin states.

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Area of Science:

  • Quantum computing
  • Computational chemistry
  • Quantum algorithms

Background:

  • Analyzing chemical reactions with unknown spin states requires multiple computations.
  • Quantum computers offer a potential solution for single-calculation ground state determination.

Purpose of the Study:

  • To demonstrate the capability of quantum computing for analyzing chemical reactions with unknown spin states.
  • To calculate ground-state potential energy curves for the PtCO system using a quantum algorithm.

Main Methods:

  • Utilized the variational quantum eigensolver (VQE) algorithm on a quantum computer.
  • Calculated ground-state potential energy curves for PtCO, a system with a singlet-triplet crossover.
  • Employed a statevector simulator and an actual quantum device with error mitigation.

Main Results:

  • VQE calculations converged to a singlet state in the bonding region and a triplet state at dissociation for PtCO.
  • Quantum device calculations yielded potential energies within ±2 kcal/mol of simulated results after error mitigation.
  • Spin multiplicities were clearly distinguished even with a limited number of shots.

Conclusions:

  • Quantum computing, specifically VQE, is a powerful tool for analyzing chemical reactions where ground state spin multiplicity is initially unknown.
  • This approach simplifies the process compared to traditional methods requiring multiple spin-multiplicity calculations.
  • The findings pave the way for more efficient computational studies in complex chemical systems.