9 citations · 10 across the 2 of their papers we have counts for
3 papers
Towards the Simulation of Large Scale Protein-Ligand Interactions on NISQ-era Quantum Computers
Fionn D. Malone, Robert M. Parrish, Alicia R. Welden +6
We explore the use of symmetry-adapted perturbation theory (SAPT) as a simple and efficient means to compute interaction energies between large molecular systems with a hybrid meth…
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
Nicolas Tancogne-Dejean, Micael J. T. Oliveira, Xavier Andrade +31
Over the last years extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high-degree of…
Ionization potentials and electron affinities from the extended Koopmans' theorem in self-consistent Green's function theory
Alicia Rae Welden, Jordan J. Phillips, Dominika Zgid
One-body Green's function theories implemented on the real frequency axis offer a natural formalism for the unbiased theoretical determination of quasiparticle spectra in molecules…