Computational investigations of the lithium superoxide dimer rearrangement on noisy quantum devices

Qi Gao, Jeannette M. Garcia, Naoki Yamamoto, Hajime Nakamura, Tanvi P. Gujarati, Gavin O. Jones, Julia E. Rice, Stephen P. Wood, Marco Pistoia, Naoki Yamamoto

Research output: Contribution to journalArticlepeer-review

22 Citations (Scopus)


Quantum chemistry studies of biradical systems are challenging due to the required multiconfigurational nature of the wavefunction. In this work, Variational Quantum Eigensolver (VQE) is used to compute the energy profile for the lithium superoxide dimer rearrangement, involving biradical species, on quantum simulators and devices. Considering that current quantum devices can only handle limited number of qubits, we present guidelines for selecting an appropriate active space to perform computations on chemical systems that require many qubits. We show that with VQE performed with a quantum simulator reproduces results obtained with full-configuration interaction (Full CI) for the chosen active space. However, results deviate from exact values by about 39 mHa for calculations on a quantum device. This deviation can be improved to about 4 mHa using the readout mitigation approach and can be further improved to 2 mHa, approaching chemical accuracy, using the state tomography technique to purify the calculated quantum state.

Original languageEnglish
Pages (from-to)1827-1836
Number of pages10
JournalJournal of Physical Chemistry A
Issue number9
Publication statusPublished - 2021 Mar 11

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


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