Molecular Electronic Structure Calculation via a Quantum Computer
- URL: http://arxiv.org/abs/2303.09911v3
- Date: Sun, 28 May 2023 05:21:05 GMT
- Title: Molecular Electronic Structure Calculation via a Quantum Computer
- Authors: Hamid Reza Naeij, Erfan Mahmoudi, Hossein Davoodi Yeganeh and Mohsen
Akbari
- Abstract summary: We implement the Variational Quantum Eigensolver (VQE) algorithm to calculate the ground state energy of molecules such as H3+, OH-, HF and BH3.
The accuracy of the ground state energies obtained from VQE in our work is higher than the previously reported values.
- Score: 0.0
- License: http://creativecommons.org/licenses/by/4.0/
- Abstract: Quantum computers can be used to calculate the electronic structure and
estimate the ground state energy of many-electron molecular systems. In the
present study, we implement the Variational Quantum Eigensolver (VQE)
algorithm, as a hybrid quantum-classical algorithm to calculate the ground
state energy of the molecules such as H3+, OH-, HF and BH3 in which the number
of qubits has an increasing trend. We use the parity transformation for Fermion
to qubit encoding and the Unitary Coupled Cluster for Single and Double
excitations (UCCSD) to construct an ansatz. We compare our quantum simulation
results with the computational chemistry approaches including Full
Configuration Interaction (FCI), as benchmark energy and Unrestricted
Hartree-Fock (UHF), as a common computational method. Our results show that
there is a good agreement between molecular ground state energy obtained from
VQE and FCI. Moreover, the accuracy of the ground state energies obtained from
VQE in our work is higher than the previously reported values.
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