Berlin 2024 – scientific programme

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QI: Fachverband Quanteninformation

QI 27: Quantum Simulation II

QI 27.9: Talk

Thursday, March 21, 2024, 17:15–17:30, HFT-FT 101

Electronic structure calculations of GaAs employing a quantum computer simulator — •Ivana Miháliková^1,2, Michal Ďuriška^1,2, 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

The simulation and characterization of physical systems stand out as one of the most promising applications of quantum computers. In our research, we focused on performing electronic structure calculations of GaAs through the utilization of quantum computer simulators. While the Variational Quantum Eigensolver (VQE) was used for calculating ground state energies, we employed the Variational Quantum Deflation (VQD) algorithm to access higher energy levels. Using a tight-binding Hamiltonian, we examined the influence of various computational settings including the choice of the optimization methods and the architecture of the quantum circuit. Our results indicate that the number of iterations necessary for an accurate evaluation is higher for higher-energy levels. In this context, the optimization method, Constrained Optimization BY Linear Approximation (COBYLA), emerges as the most advantageous choice.

Keywords: quantum computing; electronic structure; variational quantum algorithms