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physics.chem-ph2016★ 146 cited
Benchmark of GW approaches for the GW100 testset
Fabio Caruso, Matthias Dauth, Michiel J. van Setten +1
For the recent GW100 test set of molecular ionization energies, we present a comprehensive assessment of different GW methodologies: fully self-consistent GW (scGW), quasiparticle…
physics.chem-ph2012★ 105 cited
Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory
Fabio Caruso, Daniel R. Rohr, Maria Hellgren +4
For the paradigmatic case of H2-dissociation we compare state-of-the-art many-body perturbation theory (MBPT) in the GW approximation and density-functional theory (DFT) in the exa…