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arXiv · 1903.03454

Quantum simulation of negative hydrogen ion using variational quantum eigensolver on IBM quantum computer

Shubham Kumar·Rahul Pratap Singh·Bikash K. Behera·Prasanta K. Panigrahi
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Abstract

The negative hydrogen ion is the first three body quantum problem whose ground state energy is calculated using the `Chandrasekhar Wavefunction' that accounts for the electron-electron correlation. Solving multi-body systems is a daunting task in quantum mechanics as it includes choosing a trial wavefunction and the calculation of integrals for the system that becomes almost impossible for systems with three or more particles. This difficulty can be addressed by quantum computers. They have emerged as a tool to address different electronic structure problems with remarkable efficiency. They have been realized in various fields and proved their efficiency over classical computers. Here, we show the quantum simulation of H^{-} ion to calculate it's ground state energy in IBM quantum computer. The energy is found to be -0.5339355468 Hartree with an error of 0.8376% as compared to the theoretical value. We observe that the quantum computer is efficient in preparing the correlated wavefunction of H^{-} and calculating it's ground state energy. We use a recently developed algorithm known as `Variational Quantum Eigensolver' and implement it in IBM's 5-qubit quantum chip `ibmqx2'. The method consists of a quantum part i.e., state preparation and measurement of expectation values using the quantum computer, and the classical part i.e., the optimization routine run in a classical computer for energy convergence. An optimization routine is performed on classical computer by running quantum chemistry program and codes in QISKit to converge the energy to the minimum. We also present a comparison of different optimization routines and encoding methods used to converge the energy value to the minimum. The technique can be used to solve various many body problems with great efficiency.

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Shubham Kumar, Rahul Pratap Singh, Bikash K. Behera, Prasanta K. Panigrahi. 2019-03-07. Quantum simulation of negative hydrogen ion using variational quantum eigensolver on IBM quantum computer. https://arxiv.org/abs/1903.03454

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