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This study introduces a quantum computing approach using the variational quantum eigensolver (VQE) to solve the two-site dynamical mean-field theory (DMFT) model. Researchers demonstrate its feasibility, even with noise, for accurate electron correlation calculations.

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DMFTGreens functionVQEanderson impurity modelquantumquantum computingself-consistent

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Area of Science:

  • Quantum Computing
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Dynamical mean-field theory (DMFT) is crucial for studying electron correlation in materials.
  • Solving DMFT models requires significant computational resources, limiting practical applications.
  • Quantum computing offers a potential pathway to accelerate these complex calculations.

Purpose of the Study:

  • To develop and assess a quantum computing approach for solving the two-site DMFT model.
  • To analyze the impact of quantum hardware noise on DMFT calculations.
  • To demonstrate the feasibility of obtaining self-consistent DMFT results using quantum algorithms.

Main Methods:

  • Implementation of a two-site DMFT model on a quantum computer using the variational quantum eigensolver (VQE) algorithm.
  • Analysis of stochastic and device errors propagation within the VQE algorithm.
  • Systematic comparison of results from quantum simulations (IBMQ Ehningen) and classical simulators.
  • Development of a method to mitigate unphysical self-energy features caused by noise.

Main Results:

  • The VQE algorithm was successfully applied to a two-site DMFT model.
  • Stochastic noise was found to significantly impact the calculated self-energy.
  • A method was proposed and validated to overcome noise-induced unphysical features.
  • Self-consistent DMFT results were obtained using VQE on quantum hardware with a finite number of shots.

Conclusions:

  • Quantum computing, specifically VQE, shows promise for solving complex DMFT models.
  • Error mitigation strategies are essential for reliable quantum DMFT calculations.
  • This work demonstrates the practical feasibility of using quantum computers for electronic structure calculations in materials science.