Application of Variational Quantum Eigensolver for Ground State Energies Calculation in Hydrogen and Helium Atomic Sequences

Difa Farhani Hakim; Teguh Budi Prayitno; Yanoar Pribadi Sarwono

doi:10.21009/SPEKTRA.093.03

Authors

Difa Farhani Hakim Department of Physics, University of Otago, Dunedin 9016, New Zealand
Teguh Budi Prayitno Department of Physics, Faculty of Mathematics and Natural Science, Jakarta State University, East Jakarta 13220, Indonesia
Yanoar Pribadi Sarwono Research Center for Quantum Physics, National Research and Innovation Agency (BRIN), South Tangerang 15314, Indonesia

DOI:

https://doi.org/10.21009/SPEKTRA.093.03

Keywords:

electronic structure, ground state energy, quantum computing, variational quantum eigensolver

Abstract

Exponential scaling presents a significant challenge in electronic structure calculations performed on classical computers. This paper explores how quantum computer algorithms can accurately represent quantum systems. Variational Quantum Eigensolver (VQE) algorithm is used to compute the ground state energy of hydrogen and helium sequences by implementing variational principle and quantum gates as trial wavefunction. This technique combines classical optimization with quantum computing calculations to simulate quantum systems on noisy and resource-limited computers. The resulting calculated energy is highly consistent to the corresponding exact values and Hartree-Fock calculations with a trend of when the number of atoms increases the calculated energy becomes more negative, leading to a decrease in the percentage error. Moreover, the convergence of the ground state energy of hydrogen and helium atoms was effectively optimized. The desired energy was reached, proven by adjusting the expectation value, and gradually achieving unity in state overlap. These findings demonstrate the VQE method's accuracy in calculating simple quantum systems and its scalability for larger atomic and molecular system, such as those in quantum chemistry and material science. However, challenges in quantum computer simulations, such as limited in qubit numbers and the presence of noise, require further advancements. Therefore, implementing a larger basis sets, advanced qubit mapping, specific chemistry ansatz, and flexible optimization techniques is one way to improve overall calculation.

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