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SHARC meets TEQUILA: mixed quantum-classical dynamics on a quantum computer using a hybrid quantum-classical

Eduarda Sangiogo Gil1, Markus Oppel1, Jakob S Kottmann2

  • 1Faculty of Chemistry, Institute of Theoretical Chemistry, Universität Wien A-1090 Vienna Austria eduarda.sangiogo.gil@univie.ac.at leticia.gonzalez@univie.ac.at.

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Hybrid quantum-classical methods enable accurate simulations of chemical dynamics by combining quantum and classical computing. This approach reduces computational cost for complex quantum chemistry calculations, paving the way for quantum advantage.

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Area of Science:

  • Quantum computing applications in chemistry
  • Development of hybrid quantum-classical algorithms

Background:

  • Near-term quantum hardware is noisy, necessitating hybrid approaches.
  • Mixed quantum-classical dynamics methods capture nonadiabatic effects but are computationally expensive.

Purpose of the Study:

  • To reduce the computational cost of mixed quantum-classical dynamics.
  • To develop a hybrid quantum-classical framework for electronic property calculations.

Main Methods:

  • Utilized variational quantum eigensolver and deflation algorithms for electronic properties.
  • Integrated SHARC and TEQUILA for nonadiabatic molecular dynamics simulations.
  • Employed Tully's fewest switches surface hopping for dynamics propagation.

Main Results:

  • Achieved qualitatively accurate molecular dynamics for methanimine photoisomerization and ethylene relaxation.
  • Demonstrated the feasibility of hybrid quantum-classical simulations for chemical dynamics.
  • Results align with experimental data and previous computational studies.

Conclusions:

  • The proposed hybrid method offers a computationally efficient approach to quantum chemistry simulations.
  • This work represents a significant step towards achieving quantum advantage in realistic chemical simulations.
  • The framework is adaptable to various molecular dynamics methods.