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Quantum Computation of Conical Intersections on a Programmable Superconducting Quantum Processor.

Shoukuan Zhao1, Diandong Tang2, Xiaoxiao Xiao2

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This study demonstrates the first hybrid quantum-classical method (VQE-SA-CASSCF) to study conical intersections (CIs) on quantum hardware. This breakthrough enables accurate CI investigations for complex chemical systems.

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Area of Science:

  • Quantum Chemistry
  • Photochemistry
  • Computational Science

Background:

  • Conical intersections (CIs) are crucial for photochemical processes but computationally demanding for classical computers.
  • Traditional methods struggle with the electronic Schrödinger equation in active spaces.
  • Quantum computing presents a potential avenue for studying CIs, yet its practical application on real hardware is underexplored.

Purpose of the Study:

  • To demonstrate the first hybrid quantum-classical state-average complete active space self-consistent field (VQE-SA-CASSCF) method on a superconducting quantum processor.
  • To investigate conical intersections (CIs) in ethylene and triatomic hydrogen using this novel quantum approach.

Main Methods:

  • Implementation of a hybrid quantum-classical VQE-SA-CASSCF algorithm.
  • Execution on a superconducting quantum processor.
  • Application to prototypical systems: ethylene (C2H4) and triatomic hydrogen (H3).

Main Results:

  • Successful realization of VQE-SA-CASSCF on quantum hardware.
  • Accurate description of conical intersections (CIs) in the studied systems.
  • Demonstration of feasibility for current quantum devices with ongoing improvements.

Conclusions:

  • The VQE-SA-CASSCF method is a viable approach for studying CIs on existing quantum hardware.
  • This work paves the way for quantum computing's application to more complex photochemical systems.
  • Advances in quantum hardware and algorithms will further enhance the capabilities for CI research.