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A Benchmark of GW Methods for Azabenzenes: Is the GW Approximation Good Enough?
Noa Marom, Fabio Caruso, Xinguo Ren +6
Many-body perturbation theory in the GW approximation is a useful method for describing electronic properties associated with charged excitations. A hierarchy of GW methods exists,…
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…
Density-functional Theory for f electron Systems: the α-γ Phase Transition in Cerium
Marco Casadei, Xinguo Ren, Patrick Rinke +2
The isostructural α-γ phase transition in cerium is analyzed using density-functional theory with different exchange-correlation functionals, in particular the PBE0 hybrid function…
Random-phase approximation and its applications in computational chemistry and materials science
Xinguo Ren, Patrick Rinke, Christian Joas +1
The random-phase approximation (RPA) as an approach for computing the electronic correlation energy is reviewed. After a brief account of its basic concept and historical developme…
Unified description of ground and excited states of finite systems: the self-consistent GW approach
Fabio Caruso, Patrick Rinke, Xinguo Ren +2
GW calculations with fully self-consistent G and W -- based on the iterative solution of the Dyson equation -- provide an approach for consistently describing ground and excited st…
Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and \textit{GW} with numeric atom-centered orbital basis functions
Xinguo Ren, Patrick Rinke, Volker Blum +5
Efficient implementations of electronic structure methods are essential for first-principles modeling of molecules and solids. We here present a particularly efficient common frame…