Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing

Phillip Wagner Kastberg Jensen, Erik Rosendahl Kjellgren*, Peter Reinholdt, Karl Michael Ziems, Sonia Coriani, Jacob Kongsted, Stephan P. A. Sauer

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

2 Citations (Scopus)
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Abstract

Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is how to use imperfect near-term quantum computers to solve problems of practical value. Inspired by the recently developed variants of the quantum counterpart of the equation-of-motion (qEOM) approach and the orbital-optimized variational quantum eigensolver (oo-VQE), we present a quantum algorithm (oo-VQE-qEOM) for the calculation of molecular properties by computing expectation values on a quantum computer. We perform noise-free quantum simulations of BeH2 in the series of STO-3G/6-31G/6-31G* basis sets, H4 and H2O in 6-31G using an active space of four electrons and four spatial orbitals (8 qubits) to evaluate excitation energies, electronic absorption, and for twisted H4, circular dichroism spectra. We demonstrate that the proposed algorithm can reproduce the results of conventional classical CASSCF calculations for these molecular systems.
Original languageEnglish
JournalJournal of Chemical Theory and Computation
Volume20
Issue number9
Pages (from-to)3613-3625
Number of pages13
ISSN1549-9618
DOIs
Publication statusPublished - 2024

Keywords

  • Faculty of Science
  • Quantum Computing
  • linear response theory
  • excitation energies

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