ArticleChemical science2023
Accurate non-covalent interaction energies on noisy intermediate-scale quantum computers
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 5 papers.
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Who cites it
5 citing papers in PubMed.
- First-Order Symmetry-Adapted Perturbation Theory with Double Exchange for Multireference Systems.Journal of chemical theory and computation · 2025Article
- Article
- FragPT2: Multifragment Wave Function Embedding with Perturbative Interactions.Journal of chemical theory and computation · 2025Article
- Accurate quantum-centric simulations of intermolecular interactions.Communications physics · 2025Article
- Estimation of Electrostatic Interaction Energies on a Trapped-Ion Quantum Computer.ACS central science · 2024Article
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Authors and funding
10 authors.
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Abstract
The calculation of non-covalent interaction energies on noisy intermediate-scale quantum (NISQ) computers appears to be challenging with straightforward application of existing quantum algorithms. For example, the use of the standard supermolecular method with the variational quantum eigensolver (VQE) would require extremely precise resolution of the total energies of the fragments to provide for accurate subtraction to the interaction energy. Here we present a symmetry-adapted perturbation theory (SAPT) method that may provide interaction energies with high quantum resource efficiency. Of particular note, we present a quantum extended random-phase approximation (ERPA) treatment of the SAPT second-order induction and dispersion terms, including exchange counterparts. Together with previous work on first-order terms (
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