Regensburg 2025 – wissenschaftliches Programm
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AKPIK: Arbeitskreis Physik, moderne Informationstechnologie und Künstliche Intelligenz
AKPIK 3: Research with AI: Hardware, Software, Tools
AKPIK 3.4: Vortrag
Dienstag, 18. März 2025, 12:00–12:15, H5
Calculating the electronic structure of GaAs using Variational Quantum Algorithms — •Ivana Miháliková1,2, Michal Krejčí1,2, and Martin Friák1 — 1Institute of Physics of Materials, Czech Academy of Sciences, Brno, Czech Republic — 2Department of Condensed Matter Physics, Faculty of Science, Masaryk University, Brno, Czech Republic
Simulating and characterizing physical systems is one of the most promising applications of quantum computing. In our research, we focused on electronic structure calculations of GaAs using quantum computer simulator. This work explores the binary crystal gallium arsenide, employing Variational Quantum Deflation (VQD) and the Subspace-Search Variational Quantum Eigensolver (SSVQE) to access the full energy spectrum. A tight-binding Hamiltonian is used to investigate the effects of optimization methods, hyperparameter tuning, and quantum circuit architecture on the performance of these variational quantum algorithms. Our findings show that higher-energy states require more iterations for accurate evaluation, with the Constrained Optimization BY Linear Approximation (COBYLA) method proving to be the most effective. Notably, SSVQE demonstrates robustness to hyperparameter settings, while VQD is highly sensitive requiring precise hyperparameter tuning for optimal performance.
Keywords: quantum computing