Quantum computing methods for electronic states of the water molecule

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Bian T., Murphy D., Xia R., Daşkın A. , Kais S.

MOLECULAR PHYSICS, vol.117, pp.2069-2082, 2019 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 117
  • Publication Date: 2019
  • Doi Number: 10.1080/00268976.2019.1580392
  • Title of Journal : MOLECULAR PHYSICS
  • Page Numbers: pp.2069-2082


We compare recently proposed methods to compute the electronic state energies of the water molecule on a quantum computer. The methods include the phase estimation algorithm based on Trotter decomposition, the phase estimation algorithm based on the direct implementation of the Hamiltonian, direct measurement based on the implementation of the Hamiltonian and a specific variational quantum eigensolver, Pairwise VQE. After deriving the Hamiltonian using STO-3G basis, we first explain how each method works and then compare the simulation results in terms of gate complexity and the number of measurements for the ground state of the water molecule with different O-H bond lengths. Moreover, we present the analytical analyses of the error and the gate-complexity for each method. While the required number of qubits for each method is almost the same, the number of gates and the error vary a lot. In conclusion, among methods based on the phase estimation algorithm, the second-order direct method provides the most efficient circuit implementations in terms of the gate complexity. Moreover, Pairwise VQE serves the most practical method for near-term applications on the current available quantum computers. Finally the possibility of extending the calculation to excited states and resonances is discussed.