Quantum computation of the electronic structure of some prototype solids

Area of Science:

• Quantum computing
• Solid-state physics
• Computational materials science

Background:

• Quantum algorithms like VQE and VQD are established for molecular systems.
• Adapting these quantum methods for periodic solid-state materials is an emerging research area.
• Predicting Hamiltonian energy is crucial for understanding solid properties.

Purpose of the Study:

• To integrate first-principles density functional theory with VQE and VQD algorithms.
• To utilize the Wannier Tight-Binding Hamiltonian (WTBH) method for solid-state electronic characteristic prediction.
• To demonstrate the efficacy of quantum algorithms for diverse solid-state materials.

Main Methods:

• Integration of density functional theory (DFT) with VQE and VQD.
• Application of the Wannier Tight-Binding Hamiltonian (WTBH) method.
• Testing on prototype materials: Silicon, Gold, Boron Nitrile, and Graphene.

Main Results:

• Accurate prediction of electronic characteristics for semiconductors, metals, insulators, and semi-metals.
• Efficient SU2 ansatz demonstrated superior performance.
• COBYLA identified as the fastest classical optimizer for convergence.
• Noise model analysis provided insights for quantum hardware implementation.

Conclusions:

• VQE and VQD algorithms are viable for predicting solid-state electronic properties.
• The WTBH method combined with quantum algorithms offers a powerful approach for materials study.
• This work serves as a foundation for automated material discovery using quantum computing.