92 citations · 267 across the 12 of their papers we have counts for
3 papers · 1 filter
Finite-size Effects in periodic EOM-CCSD for Ionization Energies and Electron Affinities: Convergence Rate and Extrapolation to the Thermodynamic Limit
Evgeny Moerman, Alejandro Gallo, Andreas Irmler +4
We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly de…
Understanding Discrepancies of Wavefunction Theories for Large Molecules
Tobias Schäfer, Andreas Irmler, Alejandro Gallo +1
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role i…
Stochastically accelerated perturbative triples correction in coupled cluster calculations
Yann Damour, Alejandro Gallo, Anthony Scemama
We introduce a novel algorithm that leverages stochastic sampling techniques to compute the perturbative triples correction in the coupled-cluster (CC) framework. By combining elem…