378 citations · 3.1k across the 72 of their papers we have counts for
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Reference excitation energies of increasingly large molecules: a QMC study of cyanine dyes
Alice Cuzzocrea, Saverio Moroni, Anthony Scemama +1
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 part…
A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities
Haihan Zhou, Anthony Scemama, Guangming Wang +4
We study beryllium dihydride (BeH) and acetylene (CH) molecules using real-space diffusion Monte Carlo (DMC) method. The molecules serve as perhaps the simplest prototy…
Accurate full configuration interaction correlation energy estimates for five- and six-membered rings
Yann Damour, Mickaël Véril, Fábris Kossoski +4
Following our recent work on the benzene molecule [\href{https://doi.org/10.1063/5.0027617}{J.~Chem.~Phys.~\textbf{153}, 176101 (2020)}], itself motivated by the blind challenge of…
Excited States From State Specific Orbital Optimized Pair Coupled Cluster
Fábris Kossoski, Antoine Marie, Anthony Scemama +2
The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted to electron pairs) has a series of interesting features. Among others, it provides groun…
Tailoring CIPSI expansions for QMC calculations of electronic excitations: the case study of thiophene
Monika Dash, Saverio Moroni, Claudia Filippi +1
The perturbatively selected configuration interaction scheme (CIPSI) is particularly effective in constructing determinantal expansions for quantum Monte Carlo (QMC) simulations wi…