ArticleJournal of chemical theory and computation2022
Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes.
Article in Journal of chemical theory and computation, 2022. 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.
- Assessment of Double-Hybrid Functionals for the Vertical Excitation Energies of Porphyrins.Molecules (Basel, Switzerland) · 2026Article
- Performance of Diffusion Monte Carlo Calculations for Predicting the Relative Energies of Quinoidal and Nonquinoidal Species.The journal of physical chemistry letters · 2025Article
- Interpolating numerically exact many-body wave functions for accelerated molecular dynamics.Nature communications · 2025Article
- Aggregates of Cyanine Dyes: When Molecular Vibrations and Electrostatic Screening Make the Difference.The journal of physical chemistry. C, Nanomaterials and interfaces · 2023Article
- Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree.The journal of physical chemistry letters · 2022Article
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Authors and funding
4 authors.
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Abstract
We revisit here the lowest vertical excitations of cyanine dyes using quantum Monte Carlo and leverage recent developments to systematically improve on previous results. In particular, we employ a protocol for the construction of compact and accurate multideterminant Jastrow-Slater wave functions for multiple states, which we have recently validated on the excited-state properties of several small prototypical molecules. Here, we obtain quantum Monte Carlo excitation energies in excellent agreement with high-level coupled cluster for all the cyanines where the coupled cluster method is applicable. Furthermore, we push our protocol to longer chains, demonstrating that quantum Monte Carlo is a viable methodology to establish reference data at system sizes which are hard to reach with other high-end approaches of similar accuracy. Finally, we determine which ingredients are key to an accurate treatment of these challenging systems and rationalize why a description of the excitation based on only active π orbitals lacks the desired accuracy for the shorter chains.
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Registered trials
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