43 citations · 43 across the 2 of their papers we have counts for
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Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions
Evgeny Moerman, Felix Hummel, Andreas Grüneis +2
Coupled cluster (CC) theory is often considered the gold standard of quantum-chemistry. For solids, however, the available software is scarce. We present CC-aims, which can interfa…
Focal-point approach with pair-specific cusp correction for coupled-cluster theory
Andreas Irmler, Alejandro Gallo, Andreas Grüneis
We present a basis set correction scheme for the coupled-cluster singles and doubles (CCSD) method. The scheme is based on employing frozen natural orbitals (FNOs) and diagrammatic…
A periodic equation-of-motion coupled-cluster implementation applied to -centers in alkaline earth oxides
Alejandro Gallo, Felix Hummel, Andreas Irmler +1
We present an implementation of equation of motion coupled-cluster singles and doubles (EOM-CCSD) theory using periodic boundary conditions and a plane wave basis set. Our implemen…
On the duality of ring and ladder diagrams and its importance for many-electron perturbation theories
Andreas Irmler, Felix Hummel, Andreas Grüneis
We present a diagrammatic decomposition of the transition pair correlation function for the uniform electron gas. We demonstrate explicitly that ring and ladder diagrams are dual c…