Use VQE to calculate the ground energy of hydrogen molecules on IBM Quantum

Abstract: Quantum computing has emerged as a promising technology for solving problems that are intractable for classical computers. In this study, we introduce quantum computing and implement the Variational Quantum Eigensolver (VQE) algorithm using Qiskit on the IBM Quantum platform to calculate the ground state energy of a hydrogen molecule. We provide a theoretical framework of quantum mechanics, qubits, quantum gates, and the VQE algorithm. Our implementation process is described, and we simulate the results. Additionally, experiments are conducted on the IBM Quantum platform, and the results are analyzed. Our fi ndings demonstrate that VQE can effi ciently calculate molecular properties with high accuracy. However, limitations and challenges in scaling the algorithm for larger molecules are also identifi ed. This work contributes to the growing body of research on quantum computing and highlights the potential applications of VQE for real-world problem-solving.