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Reducing Qubit Requirements while Maintaining Numerical Precision for the Variational Quantum Eigensolver: A

Jakob S Kottmann1,2, Philipp Schleich3, Teresa Tamayo-Mendoza2,4

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The Journal of Physical Chemistry Letters
|January 4, 2021
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Summary
This summary is machine-generated.

We developed a new quantum chemistry method that avoids traditional basis sets, creating more efficient quantum computations. This approach uses adaptive molecular representations for compact qubit Hamiltonians, reducing qubit requirements.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Quantum Computing

Background:

  • Variational Quantum Eigensolver (VQE) methods traditionally rely on predefined basis sets.
  • These basis sets can lead to large qubit requirements for complex molecular systems.
  • Developing efficient quantum algorithms for chemistry is crucial for advancing computational chemistry.

Purpose of the Study:

  • To present a novel basis-set-free approach for the Variational Quantum Eigensolver.
  • To demonstrate a method for directly determining system-specific qubit Hamiltonians.
  • To reduce the number of qubits and quantum circuit depth required for molecular simulations.

Main Methods:

  • Utilizing an adaptive representation of molecular wave functions.
  • Directly determining pair-natural orbitals (PNOs) using second-order perturbation theory.
  • Omitting globally defined basis sets in the quantum Hamiltonian representation.

Main Results:

  • Achieved compact qubit Hamiltonians with high numerical accuracy.
  • Demonstrated applications on systems requiring up to 22 qubits, significantly fewer than conventional methods (40-100+ qubits).
  • Showcased reductions in quantum circuit complexity due to the structure of PNOs.

Conclusions:

  • The basis-set-free approach offers a more efficient route to quantum computation for molecular systems.
  • Directly determined PNOs provide a compact and accurate representation for VQE.
  • This method has the potential to enable larger and more complex molecular simulations on near-term quantum devices.