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Variational Quantum Computation of Molecular Linear Response Properties on a Superconducting Quantum Processor.

Kaixuan Huang1,2, Xiaoxia Cai3, Hao Li2,4

  • 1The Key Laboratory of Weak Light Nonlinear Photonics, Ministry of Education, Teda Applied Physics Institute and School of Physics, Nankai University, Tianjin 300457, China.

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We developed a variational quantum response (VQR) algorithm to simulate molecular properties on quantum computers. This approach enables near-term quantum hardware to calculate crucial dynamical properties, like absorption spectra.

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Area of Science:

  • Quantum computing
  • Computational chemistry
  • Spectroscopy

Background:

  • Simulating molecular response properties is vital for spectroscopy and materials design but computationally challenging for classical computers.
  • Current quantum algorithms for these properties require deep circuits, limiting their use on near-term quantum processors.
  • Quantum computing offers a potential solution for efficient simulation of molecular properties.

Purpose of the Study:

  • To introduce a novel variational quantum response (VQR) algorithm for calculating molecular response properties.
  • To demonstrate the feasibility of simulating molecular properties on near-term quantum hardware.
  • To overcome the limitations of deep quantum circuits in existing quantum algorithms.

Main Methods:

  • Development of a pragmatic variational quantum response (VQR) algorithm.
  • Simulation of linear response properties, including dynamic polarizabilities and absorption spectra.
  • Utilizing a superconducting quantum processor for calculations.
  • Application of error mitigation techniques.

Main Results:

  • Successfully simulated linear response properties of molecules on a superconducting quantum processor.
  • Demonstrated that the VQR algorithm circumvents the need for deep quantum circuits.
  • Showcased the potential for simulating complex dynamical properties like Green's functions.

Conclusions:

  • The VQR algorithm is a viable approach for simulating molecular response properties on near-term quantum hardware.
  • This method paves the way for utilizing current quantum processors for significant computational chemistry tasks.
  • Error mitigation techniques are crucial for achieving accurate results with the VQR algorithm on noisy quantum devices.