Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes
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
Domaines
Chimie théorique et/ou physique
Origine : Fichiers produits par l'(les) auteur(s)