QAOA MIXER DESIGNS FOR QUANTUM CHEMISTRY: COMPARING X AND XY ON HYDROGEN PES

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Bozpolat S. A., Satır S.

TURKISH PHYSICAL SOCIETY 41ST INTERNATIONAL PHYSICS CONGRESS, Muğla, Türkiye, 1 - 05 Eylül 2025, ss.104, (Özet Bildiri)

• Yayın Türü: Bildiri / Özet Bildiri
• Basıldığı Şehir: Muğla
• Basıldığı Ülke: Türkiye
• Sayfa Sayıları: ss.104
• Marmara Üniversitesi Adresli: Evet

Özet

The Quantum Approximate Optimization Algorithm (QAOA) is a hybrid quantum-

classical algorithm designed to solve combinatorial optimization problems and has

recently gained attention in quantum chemistry. In this study, we investigate how

different mixer Hamiltonians affect QAOA’s performance in calculating the potential

energy surface (PES) of the H2 molecule. In this study, the unitary derived from encoding

the H2 electronic Hamiltonian into qubit operators through the Jordan-Wigner

transformation is used as the cost Hamiltonian in QAOA. Based on this setup, we

compare the performance of the standard X mixer and the alternative XY mixer. Our

results analyze how the choice of mixer influences PES accuracy, optimization

convergence, and circuit efficiency. This work provides fruitful insights into optimizing

QAOA for future molecular simulations.