43 citations · 196 across the 13 of their papers we have counts for
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physics.chem-ph2021★ 33 cited
Surface science using coupled cluster theory via local Wannier functions and in-RPA-embedding: the case of water on graphitic carbon nitride
Tobias Schäfer, Alejandro Gallo, Andreas Irmler +2
A first-principles study of the adsorption of a single water molecule on a layer of graphitic carbon nitride employing an embedding approach is presented. The embedding approach in…
cond-mat.mtrl-sci2021★ 22 cited
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…