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Area of Science:

  • Quantum computing
  • Computational physics
  • Materials science

Background:

  • Accurate electronic structure calculations are crucial for materials science.
  • Variational Quantum Eigensolver (VQE) is a promising quantum algorithm for such tasks.
  • Current VQE methods face challenges in computational efficiency for large systems.

Purpose of the Study:

  • To propose a cost-efficient measurement scheme for VQE in atomistic simulations.
  • To enhance the computational efficiency of VQE for electronic structure calculations.
  • To provide a practical guideline for tight-binding (TB) simulations on quantum devices.

Main Methods:

  • Constructing a sparse TB Hamiltonian using lattice geometry in a bottom-up manner.
  • Representing the Hamiltonian as a linear combination of standard-basis (SB) operators.
  • Employing an extended Bell measurement circuit for simultaneous measurement of multiple SB operators to reduce circuit count.

Main Results:

  • The proposed VQE scheme accurately determines band gap energies of metal-halide-perovskite supercells.
  • The scheme demonstrates superior computing efficiency compared to commutativity-based Pauli grouping methods.
  • Successfully applied VQE to three-dimensional confined atomic structures.

Conclusions:

  • The developed VQE measurement scheme offers a cost-efficient approach for atomistic simulations.
  • This method significantly improves computational efficiency for TB simulations.
  • The work provides a practical framework for sparse Hermitian matrix calculations on NISQ devices.