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An adaptive variational algorithm for exact molecular simulations on a quantum computer.

Harper R Grimsley1, Sophia E Economou2, Edwin Barnes2

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We developed an adaptive quantum algorithm for simulating molecules. This approach improves accuracy and circuit depth for quantum computing applications, outperforming existing methods.

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Area of Science:

  • Quantum computing
  • Computational chemistry
  • Quantum algorithms

Background:

  • Quantum simulation is key for near-term quantum computers.
  • Variational quantum eigensolver (VQE) algorithms often use fixed wavefunctions, limiting accuracy.

Purpose of the Study:

  • To present a new, arbitrarily accurate variational quantum algorithm.
  • To overcome the limitations of pre-selected wavefunctions in VQE.

Main Methods:

  • An adaptive algorithm that systematically grows the wavefunction ansatz.
  • Molecule-specific ansatz generation, one operator at a time.
  • Numerical simulations, including for strongly correlated molecules.

Main Results:

  • The adaptive algorithm generates shallow-depth circuits.
  • Achieved superior performance compared to unitary coupled cluster (UCC) methods.
  • Demonstrated high chemical accuracy and improved circuit depth.

Conclusions:

  • The adaptive algorithm offers a path to exact quantum simulations.
  • Shows significant potential for current and near-term quantum hardware.
  • Enables more accurate molecular simulations on quantum computers.