Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices

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, o...

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Published inThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 125; no. 9; pp. 1827 - 1836
Main Authors Gao, Qi, Nakamura, Hajime, Gujarati, Tanvi P, Jones, Gavin O, Rice, Julia E, Wood, Stephen P, Pistoia, Marco, Garcia, Jeannette M, Yamamoto, Naoki
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 11.03.2021
Subjects
A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters
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Abstract 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.
AbstractList 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.
Author Gao, Qi
Yamamoto, Naoki
Gujarati, Tanvi P
Wood, Stephen P
Jones, Gavin O
Pistoia, Marco
Garcia, Jeannette M
Nakamura, Hajime
Rice, Julia E
AuthorAffiliation Keio University
Quantum Computing Center
IBM Quantum
IBM Research−Tokyo
IBM Thomas J. Watson Research Center
Mitsubishi Chemical Corporation Science & Innovation Center
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Snippet Quantum chemistry studies of biradical systems are challenging due to the required multiconfigurational nature of the wavefunction. In this work, Variational...
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SubjectTerms A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters
Title Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices
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