ArticleChemical science2023
Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer.
Article in Chemical science, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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8 citing papers in PubMed, 56 citations in OpenAlex.
- Generalized Eigenvalue Problem in Subspace-Based Excited-State Methods for Quantum Computers.Journal of chemical theory and computation · 2026Article
- Reduced Density Matrix and Cumulant Approximations of Quantum Linear Response.Journal of chemical theory and computation · 2026Article
- Engineering rhodium encapsulated indium doped fullerene for NHScientific reports · 2025Article
- Unitary Coupled-Cluster Theory for the Treatment of Molecules in Strong Magnetic Fields.Journal of chemical theory and computation · 2025Article
- Thermal Weight Determination and Interstate Coupling in State-Averaged ADAPT-VQE.Journal of chemical theory and computation · 2025Article
- Understanding and mitigating noise in molecular quantum linear response for spectroscopic properties on quantum computers.Chemical science · 2025Article
- Folded Spectrum VQE: A Quantum Computing Method for the Calculation of Molecular Excited States.Journal of chemical theory and computation · 2024Article
- Variational Quantum Eigensolver Boosted by Adiabatic Connection.The journal of physical chemistry. A · 2024Article
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Authors and funding
11 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. Several developments have already shown that accurate ground-state energies for small molecules can be evaluated on present-day quantum devices. Although electronically excited states play a vital role in chemical processes and applications, the search for a reliable and practical approach for routine excited-state calculations on near-term quantum devices is ongoing. Inspired by excited-state methods developed for the unitary coupled-cluster theory in quantum chemistry, we present an equation-of-motion-based method to compute excitation energies following the variational quantum eigensolver algorithm for ground-state calculations on a quantum computer. We perform numerical simulations on H
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