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Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2022

Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes

Alice Cuzzocrea
Saverio Moroni
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Claudia Filippi
Anthony Scemama

Résumé

We revisit here the lowest vertical excitations of cyanine dyes using quantum Monte Carlo and leverage on recent developments to systematically improve on previous results. In particular, we employ a protocol for the construction of compact and accurate multi-determinant 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
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Dates et versions

hal-03611327 , version 1 (17-03-2022)

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Alice Cuzzocrea, Saverio Moroni, Claudia Filippi, Anthony Scemama. Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes. Journal of Chemical Theory and Computation, 2022, 18 (2), pp.1089-1095. ⟨10.1021/acs.jctc.1c01162⟩. ⟨hal-03611327⟩
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